Daily Papers

We propose a novel hierarchical Bayesian model for learning with a large (possibly infinite) number of tasks/episodes, which suits well the few-shot meta learning problem. We consider episode-wise random variables to model episode-specific target generative processes, where these local random variables are governed by a higher-level global random variate. The global variable helps memorize the important information from historic episodes while controlling how much the model needs to be adapted to new episodes in a principled Bayesian manner. Within our model framework, the prediction on a novel episode/task can be seen as a Bayesian inference problem. However, a main obstacle in learning with a large/infinite number of local random variables in online nature, is that one is not allowed to store the posterior distribution of the current local random variable for frequent future updates, typical in conventional variational inference. We need to be able to treat each local variable as a one-time iterate in the optimization. We propose a Normal-Inverse-Wishart model, for which we show that this one-time iterate optimization becomes feasible due to the approximate closed-form solutions for the local posterior distributions. The resulting algorithm is more attractive than the MAML in that it is not required to maintain computational graphs for the whole gradient optimization steps per episode. Our approach is also different from existing Bayesian meta learning methods in that unlike dealing with a single random variable for the whole episodes, our approach has a hierarchical structure that allows one-time episodic optimization, desirable for principled Bayesian learning with many/infinite tasks. The code is available at https://github.com/minyoungkim21/niwmeta.

The performance of many machine learning models depends on their hyper-parameter settings. Bayesian Optimization has become a successful tool for hyper-parameter optimization of machine learning algorithms, which aims to identify optimal hyper-parameters during an iterative sequential process. However, most of the Bayesian Optimization algorithms are designed to select models for effectiveness only and ignore the important issue of model training efficiency. Given that both model effectiveness and training time are important for real-world applications, models selected for effectiveness may not meet the strict training time requirements necessary to deploy in a production environment. In this work, we present a unified Bayesian Optimization framework for jointly optimizing models for both prediction effectiveness and training efficiency. We propose an objective that captures the tradeoff between these two metrics and demonstrate how we can jointly optimize them in a principled Bayesian Optimization framework. Experiments on model selection for recommendation tasks indicate models selected this way significantly improves model training efficiency while maintaining strong effectiveness as compared to state-of-the-art Bayesian Optimization algorithms.

Leveraging human preferences for steering the behavior of Large Language Models (LLMs) has demonstrated notable success in recent years. Nonetheless, data selection and labeling are still a bottleneck for these systems, particularly at large scale. Hence, selecting the most informative points for acquiring human feedback may considerably reduce the cost of preference labeling and unleash the further development of LLMs. Bayesian Active Learning provides a principled framework for addressing this challenge and has demonstrated remarkable success in diverse settings. However, previous attempts to employ it for Preference Modeling did not meet such expectations. In this work, we identify that naive epistemic uncertainty estimation leads to the acquisition of redundant samples. We address this by proposing the Bayesian Active Learner for Preference Modeling (BAL-PM), a novel stochastic acquisition policy that not only targets points of high epistemic uncertainty according to the preference model but also seeks to maximize the entropy of the acquired prompt distribution in the feature space spanned by the employed LLM. Notably, our experiments demonstrate that BAL-PM requires 33% to 68% fewer preference labels in two popular human preference datasets and exceeds previous stochastic Bayesian acquisition policies.

We develop a principled approach to end-to-end learning in stochastic optimization. First, we show that the standard end-to-end learning algorithm admits a Bayesian interpretation and trains a posterior Bayes action map. Building on the insights of this analysis, we then propose new end-to-end learning algorithms for training decision maps that output solutions of empirical risk minimization and distributionally robust optimization problems, two dominant modeling paradigms in optimization under uncertainty. Numerical results for a synthetic newsvendor problem illustrate the key differences between alternative training schemes. We also investigate an economic dispatch problem based on real data to showcase the impact of the neural network architecture of the decision maps on their test performance.

Bayesian inference provides a principled framework for learning from complex data and reasoning under uncertainty. It has been widely applied in machine learning tasks such as medical diagnosis, drug design, and policymaking. In these common applications, data can be highly sensitive. Differential privacy (DP) offers data analysis tools with powerful worst-case privacy guarantees and has been developed as the leading approach in privacy-preserving data analysis. In this paper, we study Metropolis-Hastings (MH), one of the most fundamental MCMC methods, for large-scale Bayesian inference under differential privacy. While most existing private MCMC algorithms sacrifice accuracy and efficiency to obtain privacy, we provide the first exact and fast DP MH algorithm, using only a minibatch of data in most iterations. We further reveal, for the first time, a three-way trade-off among privacy, scalability (i.e. the batch size), and efficiency (i.e. the convergence rate), theoretically characterizing how privacy affects the utility and computational cost in Bayesian inference. We empirically demonstrate the effectiveness and efficiency of our algorithm in various experiments.

This paper introduces a new principled approach for off-policy learning in contextual bandits. Unlike previous work, our approach does not derive learning principles from intractable or loose bounds. We analyse the problem through the PAC-Bayesian lens, interpreting policies as mixtures of decision rules. This allows us to propose novel generalization bounds and provide tractable algorithms to optimize them. We prove that the derived bounds are tighter than their competitors, and can be optimized directly to confidently improve upon the logging policy offline. Our approach learns policies with guarantees, uses all available data and does not require tuning additional hyperparameters on held-out sets. We demonstrate through extensive experiments the effectiveness of our approach in providing performance guarantees in practical scenarios.

Large language models (LLMs) demonstrate impressive reasoning abilities, but translating reasoning into actions in the real world remains challenging. In particular, it remains unclear how to complete a given task provably within a minimum number of interactions with the external environment, e.g., through an internal mechanism of reasoning. To this end, we propose a principled framework with provable regret guarantees to orchestrate reasoning and acting, which we call "reason for future, act for now" (RAFA). Specifically, we design a prompt template for reasoning that learns from the memory buffer and plans a future trajectory over a long horizon ("reason for future"). At each step, the LLM agent takes the initial action of the planned trajectory ("act for now"), stores the collected feedback in the memory buffer, and reinvokes the reasoning routine to replan the future trajectory from the new state. The key idea is to cast reasoning in LLMs as learning and planning in Bayesian adaptive Markov decision processes (MDPs). Correspondingly, we prompt LLMs to form an updated posterior of the unknown environment from the memory buffer (learning) and generate an optimal trajectory for multiple future steps that maximizes a value function (planning). The learning and planning subroutines are performed in an "in-context" manner to emulate the actor-critic update for MDPs. Our theoretical analysis proves that the novel combination of long-term reasoning and short-term acting achieves a T regret. In particular, the regret bound highlights an intriguing interplay between the prior knowledge obtained through pretraining and the uncertainty reduction achieved by reasoning and acting. Our empirical validation shows that it outperforms various existing frameworks and achieves nearly perfect scores on a few benchmarks.

An obstacle to artificial general intelligence is set by continual learning of multiple tasks of different nature. Recently, various heuristic tricks, both from machine learning and from neuroscience angles, were proposed, but they lack a unified theory ground. Here, we focus on continual learning in single-layered and multi-layered neural networks of binary weights. A variational Bayesian learning setting is thus proposed, where the neural networks are trained in a field-space, rather than gradient-ill-defined discrete-weight space, and furthermore, weight uncertainty is naturally incorporated, and modulates synaptic resources among tasks. From a physics perspective, we translate the variational continual learning into Franz-Parisi thermodynamic potential framework, where previous task knowledge acts as a prior and a reference as well. We thus interpret the continual learning of the binary perceptron in a teacher-student setting as a Franz-Parisi potential computation. The learning performance can then be analytically studied with mean-field order parameters, whose predictions coincide with numerical experiments using stochastic gradient descent methods. Based on the variational principle and Gaussian field approximation of internal preactivations in hidden layers, we also derive the learning algorithm considering weight uncertainty, which solves the continual learning with binary weights using multi-layered neural networks, and performs better than the currently available metaplasticity algorithm. Our proposed principled frameworks also connect to elastic weight consolidation, weight-uncertainty modulated learning, and neuroscience inspired metaplasticity, providing a theory-grounded method for the real-world multi-task learning with deep networks.

In meta reinforcement learning (meta RL), an agent seeks a Bayes-optimal policy -- the optimal policy when facing an unknown task that is sampled from some known task distribution. Previous approaches tackled this problem by inferring a belief over task parameters, using variational inference methods. Motivated by recent successes of contrastive learning approaches in RL, such as contrastive predictive coding (CPC), we investigate whether contrastive methods can be used for learning Bayes-optimal behavior. We begin by proving that representations learned by CPC are indeed sufficient for Bayes optimality. Based on this observation, we propose a simple meta RL algorithm that uses CPC in lieu of variational belief inference. Our method, ContraBAR, achieves comparable performance to state-of-the-art in domains with state-based observation and circumvents the computational toll of future observation reconstruction, enabling learning in domains with image-based observations. It can also be combined with image augmentations for domain randomization and used seamlessly in both online and offline meta RL settings.

Multitarget Tracking (MTT) is the problem of tracking the states of an unknown number of objects using noisy measurements, with important applications to autonomous driving, surveillance, robotics, and others. In the model-based Bayesian setting, there are conjugate priors that enable us to express the multi-object posterior in closed form, which could theoretically provide Bayes-optimal estimates. However, the posterior involves a super-exponential growth of the number of hypotheses over time, forcing state-of-the-art methods to resort to approximations for remaining tractable, which can impact their performance in complex scenarios. Model-free methods based on deep-learning provide an attractive alternative, as they can, in principle, learn the optimal filter from data, but to the best of our knowledge were never compared to current state-of-the-art Bayesian filters, specially not in contexts where accurate models are available. In this paper, we propose a high-performing deep-learning method for MTT based on the Transformer architecture and compare it to two state-of-the-art Bayesian filters, in a setting where we assume the correct model is provided. Although this gives an edge to the model-based filters, it also allows us to generate unlimited training data. We show that the proposed model outperforms state-of-the-art Bayesian filters in complex scenarios, while matching their performance in simpler cases, which validates the applicability of deep-learning also in the model-based regime. The code for all our implementations is made available at https://github.com/JulianoLagana/MT3 .

Inspired by the foundational works by Spivak and Fong and Cruttwell et al., we introduce a categorical framework to formalize Bayesian inference and learning. The two key ideas at play here are the notions of Bayesian inversions and the functor GL as constructed by Cruttwell et al.. In this context, we find that Bayesian learning is the simplest case of the learning paradigm. We then obtain categorical formulations of batch and sequential Bayes updates while also verifying that the two coincide in a specific example.

Sequential Bayesian inference can be used for continual learning to prevent catastrophic forgetting of past tasks and provide an informative prior when learning new tasks. We revisit sequential Bayesian inference and test whether having access to the true posterior is guaranteed to prevent catastrophic forgetting in Bayesian neural networks. To do this we perform sequential Bayesian inference using Hamiltonian Monte Carlo. We propagate the posterior as a prior for new tasks by fitting a density estimator on Hamiltonian Monte Carlo samples. We find that this approach fails to prevent catastrophic forgetting demonstrating the difficulty in performing sequential Bayesian inference in neural networks. From there we study simple analytical examples of sequential Bayesian inference and CL and highlight the issue of model misspecification which can lead to sub-optimal continual learning performance despite exact inference. Furthermore, we discuss how task data imbalances can cause forgetting. From these limitations, we argue that we need probabilistic models of the continual learning generative process rather than relying on sequential Bayesian inference over Bayesian neural network weights. In this vein, we also propose a simple baseline called Prototypical Bayesian Continual Learning, which is competitive with state-of-the-art Bayesian continual learning methods on class incremental continual learning vision benchmarks.

Memory-based meta-learning is a powerful technique to build agents that adapt fast to any task within a target distribution. A previous theoretical study has argued that this remarkable performance is because the meta-training protocol incentivises agents to behave Bayes-optimally. We empirically investigate this claim on a number of prediction and bandit tasks. Inspired by ideas from theoretical computer science, we show that meta-learned and Bayes-optimal agents not only behave alike, but they even share a similar computational structure, in the sense that one agent system can approximately simulate the other. Furthermore, we show that Bayes-optimal agents are fixed points of the meta-learning dynamics. Our results suggest that memory-based meta-learning might serve as a general technique for numerically approximating Bayes-optimal agents - that is, even for task distributions for which we currently don't possess tractable models.

In this report we review memory-based meta-learning as a tool for building sample-efficient strategies that learn from past experience to adapt to any task within a target class. Our goal is to equip the reader with the conceptual foundations of this tool for building new, scalable agents that operate on broad domains. To do so, we present basic algorithmic templates for building near-optimal predictors and reinforcement learners which behave as if they had a probabilistic model that allowed them to efficiently exploit task structure. Furthermore, we recast memory-based meta-learning within a Bayesian framework, showing that the meta-learned strategies are near-optimal because they amortize Bayes-filtered data, where the adaptation is implemented in the memory dynamics as a state-machine of sufficient statistics. Essentially, memory-based meta-learning translates the hard problem of probabilistic sequential inference into a regression problem.

We seek to understand fundamental tradeoffs between the accuracy of prior information that a learner has on a given problem and its learning performance. We introduce the notion of prioritized risk, which differs from traditional notions of minimax and Bayes risk by allowing us to study such fundamental tradeoffs in settings where reality does not necessarily conform to the learner's prior. We present a general reduction-based approach for extending classical minimax lower-bound techniques in order to lower bound the prioritized risk for statistical estimation problems. We also introduce a novel generalization of Fano's inequality (which may be of independent interest) for lower bounding the prioritized risk in more general settings involving unbounded losses. We illustrate the ability of our framework to provide insights into tradeoffs between prior information and learning performance for problems in estimation, regression, and reinforcement learning.

How can we perform efficient inference and learning in directed probabilistic models, in the presence of continuous latent variables with intractable posterior distributions, and large datasets? We introduce a stochastic variational inference and learning algorithm that scales to large datasets and, under some mild differentiability conditions, even works in the intractable case. Our contributions are two-fold. First, we show that a reparameterization of the variational lower bound yields a lower bound estimator that can be straightforwardly optimized using standard stochastic gradient methods. Second, we show that for i.i.d. datasets with continuous latent variables per datapoint, posterior inference can be made especially efficient by fitting an approximate inference model (also called a recognition model) to the intractable posterior using the proposed lower bound estimator. Theoretical advantages are reflected in experimental results.

The optimization of expensive-to-evaluate black-box functions is prevalent in various scientific disciplines. Bayesian optimization is an automatic, general and sample-efficient method to solve these problems with minimal knowledge of the underlying function dynamics. However, the ability of Bayesian optimization to incorporate prior knowledge or beliefs about the function at hand in order to accelerate the optimization is limited, which reduces its appeal for knowledgeable practitioners with tight budgets. To allow domain experts to customize the optimization routine, we propose ColaBO, the first Bayesian-principled framework for incorporating prior beliefs beyond the typical kernel structure, such as the likely location of the optimizer or the optimal value. The generality of ColaBO makes it applicable across different Monte Carlo acquisition functions and types of user beliefs. We empirically demonstrate ColaBO's ability to substantially accelerate optimization when the prior information is accurate, and to retain approximately default performance when it is misleading.

In recent years, particle-based variational inference (ParVI) methods such as Stein variational gradient descent (SVGD) have grown in popularity as scalable methods for Bayesian inference. Unfortunately, the properties of such methods invariably depend on hyperparameters such as the learning rate, which must be carefully tuned by the practitioner in order to ensure convergence to the target measure at a suitable rate. In this paper, we introduce a suite of new particle-based methods for scalable Bayesian inference based on coin betting, which are entirely learning-rate free. We illustrate the performance of our approach on a range of numerical examples, including several high-dimensional models and datasets, demonstrating comparable performance to other ParVI algorithms with no need to tune a learning rate.

Sequential learning with Gaussian processes (GPs) is challenging when access to past data is limited, for example, in continual and active learning. In such cases, errors can accumulate over time due to inaccuracies in the posterior, hyperparameters, and inducing points, making accurate learning challenging. Here, we present a method to keep all such errors in check using the recently proposed dual sparse variational GP. Our method enables accurate inference for generic likelihoods and improves learning by actively building and updating a memory of past data. We demonstrate its effectiveness in several applications involving Bayesian optimization, active learning, and continual learning.

We present a general convergent class of reinforcement learning algorithms that is founded on two distinct principles: (1) mapping value estimates to a different space using arbitrary functions from a broad class, and (2) linearly decomposing the reward signal into multiple channels. The first principle enables incorporating specific properties into the value estimator that can enhance learning. The second principle, on the other hand, allows for the value function to be represented as a composition of multiple utility functions. This can be leveraged for various purposes, e.g. dealing with highly varying reward scales, incorporating a priori knowledge about the sources of reward, and ensemble learning. Combining the two principles yields a general blueprint for instantiating convergent algorithms by orchestrating diverse mapping functions over multiple reward channels. This blueprint generalizes and subsumes algorithms such as Q-Learning, Log Q-Learning, and Q-Decomposition. In addition, our convergence proof for this general class relaxes certain required assumptions in some of these algorithms. Based on our theory, we discuss several interesting configurations as special cases. Finally, to illustrate the potential of the design space that our theory opens up, we instantiate a particular algorithm and evaluate its performance on the Atari suite.

Loss functions serve as the foundation of supervised learning and are often chosen prior to model development. To avoid potentially ad hoc choices of losses, statistical decision theory describes a desirable property for losses known as properness, which asserts that Bayes' rule is optimal. Recent works have sought to learn losses and models jointly. Existing methods do this by fitting an inverse canonical link function which monotonically maps R to [0,1] to estimate probabilities for binary problems. In this paper, we extend monotonicity to maps between R^{C-1} and the projected probability simplex Delta^{C-1} by using monotonicity of gradients of convex functions. We present {\sc LegendreTron} as a novel and practical method that jointly learns proper canonical losses and probabilities for multiclass problems. Tested on a benchmark of domains with up to 1,000 classes, our experimental results show that our method consistently outperforms the natural multiclass baseline under a t-test at 99% significance on all datasets with greater than 10 classes.

Bayesian Optimization (BO) is typically used to optimize an unknown function f that is noisy and costly to evaluate, by exploiting an acquisition function that must be maximized at each optimization step. Even if provably asymptotically optimal BO algorithms are efficient at optimizing low-dimensional functions, scaling them to high-dimensional spaces remains an open problem, often tackled by assuming an additive structure for f. By doing so, BO algorithms typically introduce additional restrictive assumptions on the additive structure that reduce their applicability domain. This paper contains two main contributions: (i) we relax the restrictive assumptions on the additive structure of f without weakening the maximization guarantees of the acquisition function, and (ii) we address the over-exploration problem for decentralized BO algorithms. To these ends, we propose DuMBO, an asymptotically optimal decentralized BO algorithm that achieves very competitive performance against state-of-the-art BO algorithms, especially when the additive structure of f comprises high-dimensional factors.

In this work, we initiate the idea of using denoising diffusion models to learn priors for online decision making problems. Our special focus is on the meta-learning for bandit framework, with the goal of learning a strategy that performs well across bandit tasks of a same class. To this end, we train a diffusion model that learns the underlying task distribution and combine Thompson sampling with the learned prior to deal with new tasks at test time. Our posterior sampling algorithm is designed to carefully balance between the learned prior and the noisy observations that come from the learner's interaction with the environment. To capture realistic bandit scenarios, we also propose a novel diffusion model training procedure that trains even from incomplete and/or noisy data, which could be of independent interest. Finally, our extensive experimental evaluations clearly demonstrate the potential of the proposed approach.

Most bandit algorithms assume that the reward variances or their upper bounds are known, and that they are the same for all arms. This naturally leads to suboptimal performance and higher regret due to variance overestimation. On the other hand, underestimated reward variances may lead to linear regret due to committing early to a suboptimal arm. This motivated prior works on variance-adaptive frequentist algorithms, which have strong instance-dependent regret bounds but cannot incorporate prior knowledge on reward variances. We lay foundations for the Bayesian setting, which incorporates prior knowledge. This results in lower regret in practice, due to using the prior in the algorithm design, and also improved regret guarantees. Specifically, we study Gaussian bandits with {unknown heterogeneous reward variances}, and develop a Thompson sampling algorithm with prior-dependent Bayes regret bounds. We achieve lower regret with lower reward variances and more informative priors on them, which is precisely why we pay only for what is uncertain. This is the first result of its kind. Finally, we corroborate our theory with extensive experiments, which show the superiority of our variance-adaptive Bayesian algorithm over prior frequentist approaches. We also show that our approach is robust to model misspecification and can be applied with estimated priors.

The infinitely wide neural network has been proven a useful and manageable mathematical model that enables the understanding of many phenomena appearing in deep learning. One example is the convergence of random deep networks to Gaussian processes that allows a rigorous analysis of the way the choice of activation function and network weights impacts the training dynamics. In this paper, we extend the seminal proof of Matthews et al. (2018) to a larger class of initial weight distributions (which we call PSEUDO-IID), including the established cases of IID and orthogonal weights, as well as the emerging low-rank and structured sparse settings celebrated for their computational speed-up benefits. We show that fully-connected and convolutional networks initialized with PSEUDO-IID distributions are all effectively equivalent up to their variance. Using our results, one can identify the Edge-of-Chaos for a broader class of neural networks and tune them at criticality in order to enhance their training. Moreover, they enable the posterior distribution of Bayesian Neural Networks to be tractable across these various initialization schemes.

We investigate the extent to which offline demonstration data can improve online learning. It is natural to expect some improvement, but the question is how, and by how much? We show that the degree of improvement must depend on the quality of the demonstration data. To generate portable insights, we focus on Thompson sampling (TS) applied to a multi-armed bandit as a prototypical online learning algorithm and model. The demonstration data is generated by an expert with a given competence level, a notion we introduce. We propose an informed TS algorithm that utilizes the demonstration data in a coherent way through Bayes' rule and derive a prior-dependent Bayesian regret bound. This offers insight into how pretraining can greatly improve online performance and how the degree of improvement increases with the expert's competence level. We also develop a practical, approximate informed TS algorithm through Bayesian bootstrapping and show substantial empirical regret reduction through experiments.

Currently, it is hard to reap the benefits of deep learning for Bayesian methods, which allow the explicit specification of prior knowledge and accurately capture model uncertainty. We present Prior-Data Fitted Networks (PFNs). PFNs leverage large-scale machine learning techniques to approximate a large set of posteriors. The only requirement for PFNs to work is the ability to sample from a prior distribution over supervised learning tasks (or functions). Our method restates the objective of posterior approximation as a supervised classification problem with a set-valued input: it repeatedly draws a task (or function) from the prior, draws a set of data points and their labels from it, masks one of the labels and learns to make probabilistic predictions for it based on the set-valued input of the rest of the data points. Presented with a set of samples from a new supervised learning task as input, PFNs make probabilistic predictions for arbitrary other data points in a single forward propagation, having learned to approximate Bayesian inference. We demonstrate that PFNs can near-perfectly mimic Gaussian processes and also enable efficient Bayesian inference for intractable problems, with over 200-fold speedups in multiple setups compared to current methods. We obtain strong results in very diverse areas such as Gaussian process regression, Bayesian neural networks, classification for small tabular data sets, and few-shot image classification, demonstrating the generality of PFNs. Code and trained PFNs are released at https://github.com/automl/TransformersCanDoBayesianInference.

Recently, partial Bayesian neural networks (pBNNs), which only consider a subset of the parameters to be stochastic, were shown to perform competitively with full Bayesian neural networks. However, pBNNs are often multi-modal in the latent-variable space and thus challenging to approximate with parametric models. To address this problem, we propose an efficient sampling-based training strategy, wherein the training of a pBNN is formulated as simulating a Feynman--Kac model. We then describe variations of sequential Monte Carlo samplers that allow us to simultaneously estimate the parameters and the latent posterior distribution of this model at a tractable computational cost. We show on various synthetic and real-world datasets that our proposed training scheme outperforms the state of the art in terms of predictive performance.

There is a strong link between the general concept of intelligence and the ability to collect and use information. The theory of Bayes-adaptive exploration offers an attractive optimality framework for training machines to perform complex information gathering tasks. However, the computational complexity of the resulting optimal control problem has limited the diffusion of the theory to mainstream deep AI research. In this paper we exploit the inherent mathematical structure of Bayes-adaptive problems in order to dramatically simplify the problem by making the reward structure denser while simultaneously decoupling the learning of exploitation and exploration policies. The key to this simplification comes from the novel concept of cross-value (i.e. the value of being in an environment while acting optimally according to another), which we use to quantify the value of currently available information. This results in a new denser reward structure that "cashes in" all future rewards that can be predicted from the current information state. In a set of experiments we show that the approach makes it possible to learn challenging information gathering tasks without the use of shaping and heuristic bonuses in situations where the standard RL algorithms fail.

We consider the stochastic linear contextual bandit problem with high-dimensional features. We analyze the Thompson sampling algorithm using special classes of sparsity-inducing priors (e.g., spike-and-slab) to model the unknown parameter and provide a nearly optimal upper bound on the expected cumulative regret. To the best of our knowledge, this is the first work that provides theoretical guarantees of Thompson sampling in high-dimensional and sparse contextual bandits. For faster computation, we use variational inference instead of Markov Chain Monte Carlo (MCMC) to approximate the posterior distribution. Extensive simulations demonstrate the improved performance of our proposed algorithm over existing ones.

Approximate inference in Gaussian process (GP) models with non-conjugate likelihoods gets entangled with the learning of the model hyperparameters. We improve hyperparameter learning in GP models and focus on the interplay between variational inference (VI) and the learning target. While VI's lower bound to the marginal likelihood is a suitable objective for inferring the approximate posterior, we show that a direct approximation of the marginal likelihood as in Expectation Propagation (EP) is a better learning objective for hyperparameter optimization. We design a hybrid training procedure to bring the best of both worlds: it leverages conjugate-computation VI for inference and uses an EP-like marginal likelihood approximation for hyperparameter learning. We compare VI, EP, Laplace approximation, and our proposed training procedure and empirically demonstrate the effectiveness of our proposal across a wide range of data sets.

Learning to play optimally against any mixture over a diverse set of strategies is of important practical interests in competitive games. In this paper, we propose simplex-NeuPL that satisfies two desiderata simultaneously: i) learning a population of strategically diverse basis policies, represented by a single conditional network; ii) using the same network, learn best-responses to any mixture over the simplex of basis policies. We show that the resulting conditional policies incorporate prior information about their opponents effectively, enabling near optimal returns against arbitrary mixture policies in a game with tractable best-responses. We verify that such policies behave Bayes-optimally under uncertainty and offer insights in using this flexibility at test time. Finally, we offer evidence that learning best-responses to any mixture policies is an effective auxiliary task for strategic exploration, which, by itself, can lead to more performant populations.

This study introduces PV-RNN, a novel variational RNN inspired by the predictive-coding ideas. The model learns to extract the probabilistic structures hidden in fluctuating temporal patterns by dynamically changing the stochasticity of its latent states. Its architecture attempts to address two major concerns of variational Bayes RNNs: how can latent variables learn meaningful representations and how can the inference model transfer future observations to the latent variables. PV-RNN does both by introducing adaptive vectors mirroring the training data, whose values can then be adapted differently during evaluation. Moreover, prediction errors during backpropagation, rather than external inputs during the forward computation, are used to convey information to the network about the external data. For testing, we introduce error regression for predicting unseen sequences as inspired by predictive coding that leverages those mechanisms. The model introduces a weighting parameter, the meta-prior, to balance the optimization pressure placed on two terms of a lower bound on the marginal likelihood of the sequential data. We test the model on two datasets with probabilistic structures and show that with high values of the meta-prior the network develops deterministic chaos through which the data's randomness is imitated. For low values, the model behaves as a random process. The network performs best on intermediate values, and is able to capture the latent probabilistic structure with good generalization. Analyzing the meta-prior's impact on the network allows to precisely study the theoretical value and practical benefits of incorporating stochastic dynamics in our model. We demonstrate better prediction performance on a robot imitation task with our model using error regression compared to a standard variational Bayes model lacking such a procedure.

These lecture notes give a statistical perspective on the foundations of reinforcement learning and interactive decision making. We present a unifying framework for addressing the exploration-exploitation dilemma using frequentist and Bayesian approaches, with connections and parallels between supervised learning/estimation and decision making as an overarching theme. Special attention is paid to function approximation and flexible model classes such as neural networks. Topics covered include multi-armed and contextual bandits, structured bandits, and reinforcement learning with high-dimensional feedback.

We present a modular semantic account of Bayesian inference algorithms for probabilistic programming languages, as used in data science and machine learning. Sophisticated inference algorithms are often explained in terms of composition of smaller parts. However, neither their theoretical justification nor their implementation reflects this modularity. We show how to conceptualise and analyse such inference algorithms as manipulating intermediate representations of probabilistic programs using higher-order functions and inductive types, and their denotational semantics. Semantic accounts of continuous distributions use measurable spaces. However, our use of higher-order functions presents a substantial technical difficulty: it is impossible to define a measurable space structure over the collection of measurable functions between arbitrary measurable spaces that is compatible with standard operations on those functions, such as function application. We overcome this difficulty using quasi-Borel spaces, a recently proposed mathematical structure that supports both function spaces and continuous distributions. We define a class of semantic structures for representing probabilistic programs, and semantic validity criteria for transformations of these representations in terms of distribution preservation. We develop a collection of building blocks for composing representations. We use these building blocks to validate common inference algorithms such as Sequential Monte Carlo and Markov Chain Monte Carlo. To emphasize the connection between the semantic manipulation and its traditional measure theoretic origins, we use Kock's synthetic measure theory. We demonstrate its usefulness by proving a quasi-Borel counterpart to the Metropolis-Hastings-Green theorem.

Reinforcement Learning algorithms that learn from human feedback (RLHF) need to be efficient in terms of statistical complexity, computational complexity, and query complexity. In this work, we consider the RLHF setting where the feedback is given in the format of preferences over pairs of trajectories. In the linear MDP model, using randomization in algorithm design, we present an algorithm that is sample efficient (i.e., has near-optimal worst-case regret bounds) and has polynomial running time (i.e., computational complexity is polynomial with respect to relevant parameters). Our algorithm further minimizes the query complexity through a novel randomized active learning procedure. In particular, our algorithm demonstrates a near-optimal tradeoff between the regret bound and the query complexity. To extend the results to more general nonlinear function approximation, we design a model-based randomized algorithm inspired by the idea of Thompson sampling. Our algorithm minimizes Bayesian regret bound and query complexity, again achieving a near-optimal tradeoff between these two quantities. Computation-wise, similar to the prior Thompson sampling algorithms under the regular RL setting, the main computation primitives of our algorithm are Bayesian supervised learning oracles which have been heavily investigated on the empirical side when applying Thompson sampling algorithms to RL benchmark problems.

We study preferential Bayesian optimization (BO) where reliable feedback is limited to pairwise comparison called duels. An important challenge in preferential BO, which uses the preferential Gaussian process (GP) model to represent flexible preference structure, is that the posterior distribution is a computationally intractable skew GP. The most widely used approach for preferential BO is Gaussian approximation, which ignores the skewness of the true posterior. Alternatively, Markov chain Monte Carlo (MCMC) based preferential BO is also proposed. In this work, we first verify the accuracy of Gaussian approximation, from which we reveal the critical problem that the predictive probability of duels can be inaccurate. This observation motivates us to improve the MCMC-based estimation for skew GP, for which we show the practical efficiency of Gibbs sampling and derive the low variance MC estimator. However, the computational time of MCMC can still be a bottleneck in practice. Towards building a more practical preferential BO, we develop a new method that achieves both high computational efficiency and low sample complexity, and then demonstrate its effectiveness through extensive numerical experiments.

Posterior sampling allows the exploitation of prior knowledge of the environment's transition dynamics to improve the sample efficiency of reinforcement learning. The prior is typically specified as a class of parametric distributions, a task that can be cumbersome in practice, often resulting in the choice of uninformative priors. In this work, we propose a novel posterior sampling approach in which the prior is given as a (partial) causal graph over the environment's variables. The latter is often more natural to design, such as listing known causal dependencies between biometric features in a medical treatment study. Specifically, we propose a hierarchical Bayesian procedure, called C-PSRL, simultaneously learning the full causal graph at the higher level and the parameters of the resulting factored dynamics at the lower level. For this procedure, we provide an analysis of its Bayesian regret, which explicitly connects the regret rate with the degree of prior knowledge. Our numerical evaluation conducted in illustrative domains confirms that C-PSRL strongly improves the efficiency of posterior sampling with an uninformative prior while performing close to posterior sampling with the full causal graph.

Bayesian optimization is an approach to optimizing objective functions that take a long time (minutes or hours) to evaluate. It is best-suited for optimization over continuous domains of less than 20 dimensions, and tolerates stochastic noise in function evaluations. It builds a surrogate for the objective and quantifies the uncertainty in that surrogate using a Bayesian machine learning technique, Gaussian process regression, and then uses an acquisition function defined from this surrogate to decide where to sample. In this tutorial, we describe how Bayesian optimization works, including Gaussian process regression and three common acquisition functions: expected improvement, entropy search, and knowledge gradient. We then discuss more advanced techniques, including running multiple function evaluations in parallel, multi-fidelity and multi-information source optimization, expensive-to-evaluate constraints, random environmental conditions, multi-task Bayesian optimization, and the inclusion of derivative information. We conclude with a discussion of Bayesian optimization software and future research directions in the field. Within our tutorial material we provide a generalization of expected improvement to noisy evaluations, beyond the noise-free setting where it is more commonly applied. This generalization is justified by a formal decision-theoretic argument, standing in contrast to previous ad hoc modifications.

The Bayesian treatment of neural networks dictates that a prior distribution is specified over their weight and bias parameters. This poses a challenge because modern neural networks are characterized by a large number of parameters, and the choice of these priors has an uncontrolled effect on the induced functional prior, which is the distribution of the functions obtained by sampling the parameters from their prior distribution. We argue that this is a hugely limiting aspect of Bayesian deep learning, and this work tackles this limitation in a practical and effective way. Our proposal is to reason in terms of functional priors, which are easier to elicit, and to "tune" the priors of neural network parameters in a way that they reflect such functional priors. Gaussian processes offer a rigorous framework to define prior distributions over functions, and we propose a novel and robust framework to match their prior with the functional prior of neural networks based on the minimization of their Wasserstein distance. We provide vast experimental evidence that coupling these priors with scalable Markov chain Monte Carlo sampling offers systematically large performance improvements over alternative choices of priors and state-of-the-art approximate Bayesian deep learning approaches. We consider this work a considerable step in the direction of making the long-standing challenge of carrying out a fully Bayesian treatment of neural networks, including convolutional neural networks, a concrete possibility.

We present a novel stochastic variational Gaussian process (GP) inference method, based on a posterior over a learnable set of weighted pseudo input-output points (coresets). Instead of a free-form variational family, the proposed coreset-based, variational tempered family for GPs (CVTGP) is defined in terms of the GP prior and the data-likelihood; hence, accommodating the modeling inductive biases. We derive CVTGP's lower bound for the log-marginal likelihood via marginalization of the proposed posterior over latent GP coreset variables, and show it is amenable to stochastic optimization. CVTGP reduces the learnable parameter size to O(M), enjoys numerical stability, and maintains O(M^3) time- and O(M^2) space-complexity, by leveraging a coreset-based tempered posterior that, in turn, provides sparse and explainable representations of the data. Results on simulated and real-world regression problems with Gaussian observation noise validate that CVTGP provides better evidence lower-bound estimates and predictive root mean squared error than alternative stochastic GP inference methods.

To minimize the average of a set of log-convex functions, the stochastic Newton method iteratively updates its estimate using subsampled versions of the full objective's gradient and Hessian. We contextualize this optimization problem as sequential Bayesian inference on a latent state-space model with a discriminatively-specified observation process. Applying Bayesian filtering then yields a novel optimization algorithm that considers the entire history of gradients and Hessians when forming an update. We establish matrix-based conditions under which the effect of older observations diminishes over time, in a manner analogous to Polyak's heavy ball momentum. We illustrate various aspects of our approach with an example and review other relevant innovations for the stochastic Newton method.

We introduce a deterministic variational formulation for training Bayesian last layer neural networks. This yields a sampling-free, single-pass model and loss that effectively improves uncertainty estimation. Our variational Bayesian last layer (VBLL) can be trained and evaluated with only quadratic complexity in last layer width, and is thus (nearly) computationally free to add to standard architectures. We experimentally investigate VBLLs, and show that they improve predictive accuracy, calibration, and out of distribution detection over baselines across both regression and classification. Finally, we investigate combining VBLL layers with variational Bayesian feature learning, yielding a lower variance collapsed variational inference method for Bayesian neural networks.

We incorporate discrete and continuous time Markov processes as building blocks into probabilistic graphical models with latent and observed variables. We introduce the automatic Backward Filtering Forward Guiding (BFFG) paradigm (Mider et al., 2021) for programmable inference on latent states and model parameters. Our starting point is a generative model, a forward description of the probabilistic process dynamics. We backpropagate the information provided by observations through the model to transform the generative (forward) model into a pre-conditional model guided by the data. It approximates the actual conditional model with known likelihood-ratio between the two. The backward filter and the forward change of measure are suitable to be incorporated into a probabilistic programming context because they can be formulated as a set of transformation rules. The guided generative model can be incorporated in different approaches to efficiently sample latent states and parameters conditional on observations. We show applicability in a variety of settings, including Markov chains with discrete state space, interacting particle systems, state space models, branching diffusions and Gamma processes.

The choice of approximate posterior distribution is one of the core problems in variational inference. Most applications of variational inference employ simple families of posterior approximations in order to allow for efficient inference, focusing on mean-field or other simple structured approximations. This restriction has a significant impact on the quality of inferences made using variational methods. We introduce a new approach for specifying flexible, arbitrarily complex and scalable approximate posterior distributions. Our approximations are distributions constructed through a normalizing flow, whereby a simple initial density is transformed into a more complex one by applying a sequence of invertible transformations until a desired level of complexity is attained. We use this view of normalizing flows to develop categories of finite and infinitesimal flows and provide a unified view of approaches for constructing rich posterior approximations. We demonstrate that the theoretical advantages of having posteriors that better match the true posterior, combined with the scalability of amortized variational approaches, provides a clear improvement in performance and applicability of variational inference.

In Online Continual Learning (OCL) a learning system receives a stream of data and sequentially performs prediction and training steps. Important challenges in OCL are concerned with automatic adaptation to the particular non-stationary structure of the data, and with quantification of predictive uncertainty. Motivated by these challenges we introduce a probabilistic Bayesian online learning model by using a (possibly pretrained) neural representation and a state space model over the linear predictor weights. Non-stationarity over the linear predictor weights is modelled using a parameter drift transition density, parametrized by a coefficient that quantifies forgetting. Inference in the model is implemented with efficient Kalman filter recursions which track the posterior distribution over the linear weights, while online SGD updates over the transition dynamics coefficient allows to adapt to the non-stationarity seen in data. While the framework is developed assuming a linear Gaussian model, we also extend it to deal with classification problems and for fine-tuning the deep learning representation. In a set of experiments in multi-class classification using data sets such as CIFAR-100 and CLOC we demonstrate the predictive ability of the model and its flexibility to capture non-stationarity.

We resolve an open problem of Hanneke on the subject of universally consistent online learning with non-i.i.d. processes and unbounded losses. The notion of an optimistically universal learning rule was defined by Hanneke in an effort to study learning theory under minimal assumptions. A given learning rule is said to be optimistically universal if it achieves a low long-run average loss whenever the data generating process makes this goal achievable by some learning rule. Hanneke posed as an open problem whether, for every unbounded loss, the family of processes admitting universal learning are precisely those having a finite number of distinct values almost surely. In this paper, we completely resolve this problem, showing that this is indeed the case. As a consequence, this also offers a dramatically simpler formulation of an optimistically universal learning rule for any unbounded loss: namely, the simple memorization rule already suffices. Our proof relies on constructing random measurable partitions of the instance space and could be of independent interest for solving other open questions. We extend the results to the non-realizable setting thereby providing an optimistically universal Bayes consistent learning rule.

Prior-data fitted networks (PFNs) were recently proposed as a new paradigm for machine learning. Instead of training the network to an observed training set, a fixed model is pre-trained offline on small, simulated training sets from a variety of tasks. The pre-trained model is then used to infer class probabilities in-context on fresh training sets with arbitrary size and distribution. Empirically, PFNs achieve state-of-the-art performance on tasks with similar size to the ones used in pre-training. Surprisingly, their accuracy further improves when passed larger data sets during inference. This article establishes a theoretical foundation for PFNs and illuminates the statistical mechanisms governing their behavior. While PFNs are motivated by Bayesian ideas, a purely frequentistic interpretation of PFNs as pre-tuned, but untrained predictors explains their behavior. A predictor's variance vanishes if its sensitivity to individual training samples does and the bias vanishes only if it is appropriately localized around the test feature. The transformer architecture used in current PFN implementations ensures only the former. These findings shall prove useful for designing architectures with favorable empirical behavior.

The surprisingly likely criterion in the seminal work of Prelec (the Bayesian Truth Serum) guarantees truthfulness in a game-theoretic multi-agent setting, by rewarding rational agents to maximise the expected information gain with their answers w.r.t. their probabilistic beliefs. We investigate the relevance of a similar criterion for responses of LLMs. We hypothesize that if the surprisingly likely criterion works in LLMs, under certain conditions, the responses that maximize the reward under this criterion should be more accurate than the responses that only maximize the posterior probability. Using benchmarks including the TruthfulQA benchmark and using openly available LLMs: GPT-2 and LLaMA-2, we show that the method indeed improves the accuracy significantly (for example, upto 24 percentage points aggregate improvement on TruthfulQA and upto 70 percentage points improvement on individual categories of questions).

Multiple types of inference are available for probabilistic graphical models, e.g., marginal, maximum-a-posteriori, and even marginal maximum-a-posteriori. Which one do researchers mean when they talk about ``planning as inference''? There is no consistency in the literature, different types are used, and their ability to do planning is further entangled with specific approximations or additional constraints. In this work we use the variational framework to show that, just like all commonly used types of inference correspond to different weightings of the entropy terms in the variational problem, planning corresponds exactly to a different set of weights. This means that all the tricks of variational inference are readily applicable to planning. We develop an analogue of loopy belief propagation that allows us to perform approximate planning in factored-state Markov decisions processes without incurring intractability due to the exponentially large state space. The variational perspective shows that the previous types of inference for planning are only adequate in environments with low stochasticity, and allows us to characterize each type by its own merits, disentangling the type of inference from the additional approximations that its practical use requires. We validate these results empirically on synthetic MDPs and tasks posed in the International Planning Competition.

The Evidence Lower Bound (ELBO) is a quantity that plays a key role in variational inference. It can also be used as a criterion in model selection. However, though extremely popular in practice in the variational Bayes community, there has never been a general theoretic justification for selecting based on the ELBO. In this paper, we show that the ELBO maximization strategy has strong theoretical guarantees, and is robust to model misspecification while most works rely on the assumption that one model is correctly specified. We illustrate our theoretical results by an application to the selection of the number of principal components in probabilistic PCA.

This paper proposes a new type of generative model that is able to quickly learn a latent representation without an encoder. This is achieved using empirical Bayes to calculate the expectation of the posterior, which is implemented by initialising a latent vector with zeros, then using the gradient of the log-likelihood of the data with respect to this zero vector as new latent points. The approach has similar characteristics to autoencoders, but with a simpler architecture, and is demonstrated in a variational autoencoder equivalent that permits sampling. This also allows implicit representation networks to learn a space of implicit functions without requiring a hypernetwork, retaining their representation advantages across datasets. The experiments show that the proposed method converges faster, with significantly lower reconstruction error than autoencoders, while requiring half the parameters.

We propose a novel Bayesian inference framework for distributed differentially private linear regression. We consider a distributed setting where multiple parties hold parts of the data and share certain summary statistics of their portions in privacy-preserving noise. We develop a novel generative statistical model for privately shared statistics, which exploits a useful distributional relation between the summary statistics of linear regression. Bayesian estimation of the regression coefficients is conducted mainly using Markov chain Monte Carlo algorithms, while we also provide a fast version to perform Bayesian estimation in one iteration. The proposed methods have computational advantages over their competitors. We provide numerical results on both real and simulated data, which demonstrate that the proposed algorithms provide well-rounded estimation and prediction.

To achieve scalable and accurate inference for latent Gaussian processes, we propose a variational approximation based on a family of Gaussian distributions whose covariance matrices have sparse inverse Cholesky (SIC) factors. We combine this variational approximation of the posterior with a similar and efficient SIC-restricted Kullback-Leibler-optimal approximation of the prior. We then focus on a particular SIC ordering and nearest-neighbor-based sparsity pattern resulting in highly accurate prior and posterior approximations. For this setting, our variational approximation can be computed via stochastic gradient descent in polylogarithmic time per iteration. We provide numerical comparisons showing that the proposed double-Kullback-Leibler-optimal Gaussian-process approximation (DKLGP) can sometimes be vastly more accurate for stationary kernels than alternative approaches such as inducing-point and mean-field approximations at similar computational complexity.

Bayesian inference usually requires running potentially costly inference procedures separately for every new observation. In contrast, the idea of amortized Bayesian inference is to initially invest computational cost in training an inference network on simulated data, which can subsequently be used to rapidly perform inference (i.e., to return estimates of posterior distributions) for new observations. This approach has been applied to many real-world models in the sciences and engineering, but it is unclear how robust the approach is to adversarial perturbations in the observed data. Here, we study the adversarial robustness of amortized Bayesian inference, focusing on simulation-based estimation of multi-dimensional posterior distributions. We show that almost unrecognizable, targeted perturbations of the observations can lead to drastic changes in the predicted posterior and highly unrealistic posterior predictive samples, across several benchmark tasks and a real-world example from neuroscience. We propose a computationally efficient regularization scheme based on penalizing the Fisher information of the conditional density estimator, and show how it improves the adversarial robustness of amortized Bayesian inference.

Bayesian Neural Networks with Latent Variables (BNN+LVs) capture predictive uncertainty by explicitly modeling model uncertainty (via priors on network weights) and environmental stochasticity (via a latent input noise variable). In this work, we first show that BNN+LV suffers from a serious form of non-identifiability: explanatory power can be transferred between the model parameters and latent variables while fitting the data equally well. We demonstrate that as a result, in the limit of infinite data, the posterior mode over the network weights and latent variables is asymptotically biased away from the ground-truth. Due to this asymptotic bias, traditional inference methods may in practice yield parameters that generalize poorly and misestimate uncertainty. Next, we develop a novel inference procedure that explicitly mitigates the effects of likelihood non-identifiability during training and yields high-quality predictions as well as uncertainty estimates. We demonstrate that our inference method improves upon benchmark methods across a range of synthetic and real data-sets.

Bayesian filtering approximates the true underlying behavior of a time-varying system by inverting an explicit generative model to convert noisy measurements into state estimates. This process typically requires either storage, inversion, and multiplication of large matrices or Monte Carlo estimation, neither of which are practical in high-dimensional state spaces such as the weight spaces of artificial neural networks. Here, we frame the standard Bayesian filtering problem as optimization over a time-varying objective. Instead of maintaining matrices for the filtering equations or simulating particles, we specify an optimizer that defines the Bayesian filter implicitly. In the linear-Gaussian setting, we show that every Kalman filter has an equivalent formulation using K steps of gradient descent. In the nonlinear setting, our experiments demonstrate that our framework results in filters that are effective, robust, and scalable to high-dimensional systems, comparing well against the standard toolbox of Bayesian filtering solutions. We suggest that it is easier to fine-tune an optimizer than it is to specify the correct filtering equations, making our framework an attractive option for high-dimensional filtering problems.

Latent Gaussian process (GP) models are widely used in neuroscience to uncover hidden state evolutions from sequential observations, mainly in neural activity recordings. While latent GP models provide a principled and powerful solution in theory, the intractable posterior in non-conjugate settings necessitates approximate inference schemes, which may lack scalability. In this work, we propose cvHM, a general inference framework for latent GP models leveraging Hida-Mat\'ern kernels and conjugate computation variational inference (CVI). With cvHM, we are able to perform variational inference of latent neural trajectories with linear time complexity for arbitrary likelihoods. The reparameterization of stationary kernels using Hida-Mat\'ern GPs helps us connect the latent variable models that encode prior assumptions through dynamical systems to those that encode trajectory assumptions through GPs. In contrast to previous work, we use bidirectional information filtering, leading to a more concise implementation. Furthermore, we employ the Whittle approximate likelihood to achieve highly efficient hyperparameter learning.

Epistemic Uncertainty is a measure of the lack of knowledge of a learner which diminishes with more evidence. While existing work focuses on using the variance of the Bayesian posterior due to parameter uncertainty as a measure of epistemic uncertainty, we argue that this does not capture the part of lack of knowledge induced by model misspecification. We discuss how the excess risk, which is the gap between the generalization error of a predictor and the Bayes predictor, is a sound measure of epistemic uncertainty which captures the effect of model misspecification. We thus propose a principled framework for directly estimating the excess risk by learning a secondary predictor for the generalization error and subtracting an estimate of aleatoric uncertainty, i.e., intrinsic unpredictability. We discuss the merits of this novel measure of epistemic uncertainty, and highlight how it differs from variance-based measures of epistemic uncertainty and addresses its major pitfall. Our framework, Direct Epistemic Uncertainty Prediction (DEUP) is particularly interesting in interactive learning environments, where the learner is allowed to acquire novel examples in each round. Through a wide set of experiments, we illustrate how existing methods in sequential model optimization can be improved with epistemic uncertainty estimates from DEUP, and how DEUP can be used to drive exploration in reinforcement learning. We also evaluate the quality of uncertainty estimates from DEUP for probabilistic image classification and predicting synergies of drug combinations.

Given a stationary state-space model that relates a sequence of hidden states and corresponding measurements or observations, Bayesian filtering provides a principled statistical framework for inferring the posterior distribution of the current state given all measurements up to the present time. For example, the Apollo lunar module implemented a Kalman filter to infer its location from a sequence of earth-based radar measurements and land safely on the moon. To perform Bayesian filtering, we require a measurement model that describes the conditional distribution of each observation given state. The Kalman filter takes this measurement model to be linear, Gaussian. Here we show how a nonlinear, Gaussian approximation to the distribution of state given observation can be used in conjunction with Bayes' rule to build a nonlinear, non-Gaussian measurement model. The resulting approach, called the Discriminative Kalman Filter (DKF), retains fast closed-form updates for the posterior. We argue there are many cases where the distribution of state given measurement is better-approximated as Gaussian, especially when the dimensionality of measurements far exceeds that of states and the Bernstein-von Mises theorem applies. Online neural decoding for brain-computer interfaces provides a motivating example, where filtering incorporates increasingly detailed measurements of neural activity to provide users control over external devices. Within the BrainGate2 clinical trial, the DKF successfully enabled three volunteers with quadriplegia to control an on-screen cursor in real-time using mental imagery alone. Participant "T9" used the DKF to type out messages on a tablet PC.

Algorithms such as Differentially Private SGD enable training machine learning models with formal privacy guarantees. However, there is a discrepancy between the protection that such algorithms guarantee in theory and the protection they afford in practice. An emerging strand of work empirically estimates the protection afforded by differentially private training as a confidence interval for the privacy budget varepsilon spent on training a model. Existing approaches derive confidence intervals for varepsilon from confidence intervals for the false positive and false negative rates of membership inference attacks. Unfortunately, obtaining narrow high-confidence intervals for epsilon using this method requires an impractically large sample size and training as many models as samples. We propose a novel Bayesian method that greatly reduces sample size, and adapt and validate a heuristic to draw more than one sample per trained model. Our Bayesian method exploits the hypothesis testing interpretation of differential privacy to obtain a posterior for varepsilon (not just a confidence interval) from the joint posterior of the false positive and false negative rates of membership inference attacks. For the same sample size and confidence, we derive confidence intervals for varepsilon around 40% narrower than prior work. The heuristic, which we adapt from label-only DP, can be used to further reduce the number of trained models needed to get enough samples by up to 2 orders of magnitude.

Recently, reward-conditioned reinforcement learning (RCRL) has gained popularity due to its simplicity, flexibility, and off-policy nature. However, we will show that current RCRL approaches are fundamentally limited and fail to address two critical challenges of RCRL -- improving generalization on high reward-to-go (RTG) inputs, and avoiding out-of-distribution (OOD) RTG queries during testing time. To address these challenges when training vanilla RCRL architectures, we propose Bayesian Reparameterized RCRL (BR-RCRL), a novel set of inductive biases for RCRL inspired by Bayes' theorem. BR-RCRL removes a core obstacle preventing vanilla RCRL from generalizing on high RTG inputs -- a tendency that the model treats different RTG inputs as independent values, which we term ``RTG Independence". BR-RCRL also allows us to design an accompanying adaptive inference method, which maximizes total returns while avoiding OOD queries that yield unpredictable behaviors in vanilla RCRL methods. We show that BR-RCRL achieves state-of-the-art performance on the Gym-Mujoco and Atari offline RL benchmarks, improving upon vanilla RCRL by up to 11%.

Learning decompositions of expensive-to-evaluate black-box functions promises to scale Bayesian optimisation (BO) to high-dimensional problems. However, the success of these techniques depends on finding proper decompositions that accurately represent the black-box. While previous works learn those decompositions based on data, we investigate data-independent decomposition sampling rules in this paper. We find that data-driven learners of decompositions can be easily misled towards local decompositions that do not hold globally across the search space. Then, we formally show that a random tree-based decomposition sampler exhibits favourable theoretical guarantees that effectively trade off maximal information gain and functional mismatch between the actual black-box and its surrogate as provided by the decomposition. Those results motivate the development of the random decomposition upper-confidence bound algorithm (RDUCB) that is straightforward to implement - (almost) plug-and-play - and, surprisingly, yields significant empirical gains compared to the previous state-of-the-art on a comprehensive set of benchmarks. We also confirm the plug-and-play nature of our modelling component by integrating our method with HEBO, showing improved practical gains in the highest dimensional tasks from Bayesmark.

We develop a novel method for carrying out model selection for Bayesian autoencoders (BAEs) by means of prior hyper-parameter optimization. Inspired by the common practice of type-II maximum likelihood optimization and its equivalence to Kullback-Leibler divergence minimization, we propose to optimize the distributional sliced-Wasserstein distance (DSWD) between the output of the autoencoder and the empirical data distribution. The advantages of this formulation are that we can estimate the DSWD based on samples and handle high-dimensional problems. We carry out posterior estimation of the BAE parameters via stochastic gradient Hamiltonian Monte Carlo and turn our BAE into a generative model by fitting a flexible Dirichlet mixture model in the latent space. Consequently, we obtain a powerful alternative to variational autoencoders, which are the preferred choice in modern applications of autoencoders for representation learning with uncertainty. We evaluate our approach qualitatively and quantitatively using a vast experimental campaign on a number of unsupervised learning tasks and show that, in small-data regimes where priors matter, our approach provides state-of-the-art results, outperforming multiple competitive baselines.

Bayesian optimization (BO) has established itself as a leading strategy for efficiently optimizing expensive-to-evaluate functions. Existing BO methods mostly rely on Gaussian process (GP) surrogate models and are not applicable to (doubly-stochastic) Gaussian Cox processes, where the observation process is modulated by a latent intensity function modeled as a GP. In this paper, we propose a novel maximum a posteriori inference of Gaussian Cox processes. It leverages the Laplace approximation and change of kernel technique to transform the problem into a new reproducing kernel Hilbert space, where it becomes more tractable computationally. It enables us to obtain both a functional posterior of the latent intensity function and the covariance of the posterior, thus extending existing works that often focus on specific link functions or estimating the posterior mean. Using the result, we propose a BO framework based on the Gaussian Cox process model and further develop a Nystr\"om approximation for efficient computation. Extensive evaluations on various synthetic and real-world datasets demonstrate significant improvement over state-of-the-art inference solutions for Gaussian Cox processes, as well as effective BO with a wide range of acquisition functions designed through the underlying Gaussian Cox process model.

We consider the problem of performing Bayesian inference in probabilistic models where observations are accompanied by uncertainty, referred to as "uncertain evidence." We explore how to interpret uncertain evidence, and by extension the importance of proper interpretation as it pertains to inference about latent variables. We consider a recently-proposed method "distributional evidence" as well as revisit two older methods: Jeffrey's rule and virtual evidence. We devise guidelines on how to account for uncertain evidence and we provide new insights, particularly regarding consistency. To showcase the impact of different interpretations of the same uncertain evidence, we carry out experiments in which one interpretation is defined as "correct." We then compare inference results from each different interpretation illustrating the importance of careful consideration of uncertain evidence.

We address causal reasoning in multivariate time series data generated by stochastic processes. Existing approaches are largely restricted to static settings, ignoring the continuity and emission of variations across time. In contrast, we propose a learning paradigm that directly establishes causation between events in the course of time. We present two key lemmas to compute causal contributions and frame them as reinforcement learning problems. Our approach offers formal and computational tools for uncovering and quantifying causal relationships in diffusion processes, subsuming various important settings such as discrete-time Markov decision processes. Finally, in fairly intricate experiments and through sheer learning, our framework reveals and quantifies causal links, which otherwise seem inexplicable.

Bayesian optimization is a highly efficient approach to optimizing objective functions which are expensive to query. These objectives are typically represented by Gaussian process (GP) surrogate models which are easy to optimize and support exact inference. While standard GP surrogates have been well-established in Bayesian optimization, Bayesian neural networks (BNNs) have recently become practical function approximators, with many benefits over standard GPs such as the ability to naturally handle non-stationarity and learn representations for high-dimensional data. In this paper, we study BNNs as alternatives to standard GP surrogates for optimization. We consider a variety of approximate inference procedures for finite-width BNNs, including high-quality Hamiltonian Monte Carlo, low-cost stochastic MCMC, and heuristics such as deep ensembles. We also consider infinite-width BNNs and partially stochastic models such as deep kernel learning. We evaluate this collection of surrogate models on diverse problems with varying dimensionality, number of objectives, non-stationarity, and discrete and continuous inputs. We find: (i) the ranking of methods is highly problem dependent, suggesting the need for tailored inductive biases; (ii) HMC is the most successful approximate inference procedure for fully stochastic BNNs; (iii) full stochasticity may be unnecessary as deep kernel learning is relatively competitive; (iv) infinite-width BNNs are particularly promising, especially in high dimensions.

A desired closure property in Bayesian probability is that an updated posterior distribution be in the same class of distributions --- say Gaussians --- as the prior distribution. When the updating takes place via a statistical model, one calls the class of prior distributions the `conjugate priors' of the model. This paper gives (1) an abstract formulation of this notion of conjugate prior, using channels, in a graphical language, (2) a simple abstract proof that such conjugate priors yield Bayesian inversions, and (3) a logical description of conjugate priors that highlights the required closure of the priors under updating. The theory is illustrated with several standard examples, also covering multiple updating.

Effective implementations of sampling-based probabilistic inference often require manually constructed, model-specific proposals. Inspired by recent progresses in meta-learning for training learning agents that can generalize to unseen environments, we propose a meta-learning approach to building effective and generalizable MCMC proposals. We parametrize the proposal as a neural network to provide fast approximations to block Gibbs conditionals. The learned neural proposals generalize to occurrences of common structural motifs across different models, allowing for the construction of a library of learned inference primitives that can accelerate inference on unseen models with no model-specific training required. We explore several applications including open-universe Gaussian mixture models, in which our learned proposals outperform a hand-tuned sampler, and a real-world named entity recognition task, in which our sampler yields higher final F1 scores than classical single-site Gibbs sampling.

Maximizing the log-likelihood is a crucial aspect of learning latent variable models, and variational inference (VI) stands as the commonly adopted method. However, VI can encounter challenges in achieving a high log-likelihood when dealing with complicated posterior distributions. In response to this limitation, we introduce a novel variational importance sampling (VIS) approach that directly estimates and maximizes the log-likelihood. VIS leverages the optimal proposal distribution, achieved by minimizing the forward chi^2 divergence, to enhance log-likelihood estimation. We apply VIS to various popular latent variable models, including mixture models, variational auto-encoders, and partially observable generalized linear models. Results demonstrate that our approach consistently outperforms state-of-the-art baselines, both in terms of log-likelihood and model parameter estimation.

Specifying rewards for reinforcement learned (RL) agents is challenging. Preference-based RL (PbRL) mitigates these challenges by inferring a reward from feedback over sets of trajectories. However, the effectiveness of PbRL is limited by the amount of feedback needed to reliably recover the structure of the target reward. We present the PRIor Over Rewards (PRIOR) framework, which incorporates priors about the structure of the reward function and the preference feedback into the reward learning process. Imposing these priors as soft constraints on the reward learning objective reduces the amount of feedback required by half and improves overall reward recovery. Additionally, we demonstrate that using an abstract state space for the computation of the priors further improves the reward learning and the agent's performance.

We study how to train personalized models for different tasks on decentralized devices with limited local data. We propose "Structured Cooperative Learning (SCooL)", in which a cooperation graph across devices is generated by a graphical model prior to automatically coordinate mutual learning between devices. By choosing graphical models enforcing different structures, we can derive a rich class of existing and novel decentralized learning algorithms via variational inference. In particular, we show three instantiations of SCooL that adopt Dirac distribution, stochastic block model (SBM), and attention as the prior generating cooperation graphs. These EM-type algorithms alternate between updating the cooperation graph and cooperative learning of local models. They can automatically capture the cross-task correlations among devices by only monitoring their model updating in order to optimize the cooperation graph. We evaluate SCooL and compare it with existing decentralized learning methods on an extensive set of benchmarks, on which SCooL always achieves the highest accuracy of personalized models and significantly outperforms other baselines on communication efficiency. Our code is available at https://github.com/ShuangtongLi/SCooL.

Despite remarkable successes, deep reinforcement learning algorithms remain sample inefficient: they require an enormous amount of trial and error to find good policies. Model-based algorithms promise sample efficiency by building an environment model that can be used for planning. Posterior Sampling for Reinforcement Learning is such a model-based algorithm that has attracted significant interest due to its performance in the tabular setting. This paper introduces Posterior Sampling for Deep Reinforcement Learning (PSDRL), the first truly scalable approximation of Posterior Sampling for Reinforcement Learning that retains its model-based essence. PSDRL combines efficient uncertainty quantification over latent state space models with a specially tailored continual planning algorithm based on value-function approximation. Extensive experiments on the Atari benchmark show that PSDRL significantly outperforms previous state-of-the-art attempts at scaling up posterior sampling while being competitive with a state-of-the-art (model-based) reinforcement learning method, both in sample efficiency and computational efficiency.

Discovering the underlying relationships among variables from temporal observations has been a longstanding challenge in numerous scientific disciplines, including biology, finance, and climate science. The dynamics of such systems are often best described using continuous-time stochastic processes. Unfortunately, most existing structure learning approaches assume that the underlying process evolves in discrete-time and/or observations occur at regular time intervals. These mismatched assumptions can often lead to incorrect learned structures and models. In this work, we introduce a novel structure learning method, SCOTCH, which combines neural stochastic differential equations (SDE) with variational inference to infer a posterior distribution over possible structures. This continuous-time approach can naturally handle both learning from and predicting observations at arbitrary time points. Theoretically, we establish sufficient conditions for an SDE and SCOTCH to be structurally identifiable, and prove its consistency under infinite data limits. Empirically, we demonstrate that our approach leads to improved structure learning performance on both synthetic and real-world datasets compared to relevant baselines under regular and irregular sampling intervals.

Bayesian optimization (BO) has contributed greatly to improving model performance by suggesting promising hyperparameter configurations iteratively based on observations from multiple training trials. However, only partial knowledge (i.e., the measured performances of trained models and their hyperparameter configurations) from previous trials is transferred. On the other hand, Self-Distillation (SD) only transfers partial knowledge learned by the task model itself. To fully leverage the various knowledge gained from all training trials, we propose the BOSS framework, which combines BO and SD. BOSS suggests promising hyperparameter configurations through BO and carefully selects pre-trained models from previous trials for SD, which are otherwise abandoned in the conventional BO process. BOSS achieves significantly better performance than both BO and SD in a wide range of tasks including general image classification, learning with noisy labels, semi-supervised learning, and medical image analysis tasks.

Like generic multi-task learning, continual learning has the nature of multi-objective optimization, and therefore faces a trade-off between the performance of different tasks. That is, to optimize for the current task distribution, it may need to compromise performance on some previous tasks. This means that there exist multiple models that are Pareto-optimal at different times, each addressing a distinct task performance trade-off. Researchers have discussed how to train particular models to address specific trade-off preferences. However, existing algorithms require training overheads proportional to the number of preferences -- a large burden when there are multiple, possibly infinitely many, preferences. As a response, we propose Imprecise Bayesian Continual Learning (IBCL). Upon a new task, IBCL (1) updates a knowledge base in the form of a convex hull of model parameter distributions and (2) obtains particular models to address task trade-off preferences with zero-shot. That is, IBCL does not require any additional training overhead to generate preference-addressing models from its knowledge base. We show that models obtained by IBCL have guarantees in identifying the Pareto optimal parameters. Moreover, experiments on standard image classification and NLP tasks support this guarantee. Statistically, IBCL improves average per-task accuracy by at most 23% and peak per-task accuracy by at most 15% with respect to the baseline methods, with steadily near-zero or positive backward transfer. Most importantly, IBCL significantly reduces the training overhead from training 1 model per preference to at most 3 models for all preferences.

In discriminative settings such as regression and classification there are two random variables at play, the inputs X and the targets Y. Here, we demonstrate that the Variational Information Bottleneck can be viewed as a compromise between fully empirical and fully Bayesian objectives, attempting to minimize the risks due to finite sampling of Y only. We argue that this approach provides some of the benefits of Bayes while requiring only some of the work.

In variational inference, the benefits of Bayesian models rely on accurately capturing the true posterior distribution. We propose using neural samplers that specify implicit distributions, which are well-suited for approximating complex multimodal and correlated posteriors in high-dimensional spaces. Our approach introduces novel bounds for approximate inference using implicit distributions by locally linearising the neural sampler. This is distinct from existing methods that rely on additional discriminator networks and unstable adversarial objectives. Furthermore, we present a new sampler architecture that, for the first time, enables implicit distributions over tens of millions of latent variables, addressing computational concerns by using differentiable numerical approximations. We empirically show that our method is capable of recovering correlations across layers in large Bayesian neural networks, a property that is crucial for a network's performance but notoriously challenging to achieve. To the best of our knowledge, no other method has been shown to accomplish this task for such large models. Through experiments in downstream tasks, we demonstrate that our expressive posteriors outperform state-of-the-art uncertainty quantification methods, validating the effectiveness of our training algorithm and the quality of the learned implicit approximation.

Implicit feedback data is extensively explored in recommendation as it is easy to collect and generally applicable. However, predicting users' preference on implicit feedback data is a challenging task since we can only observe positive (voted) samples and unvoted samples. It is difficult to distinguish between the negative samples and unlabeled positive samples from the unvoted ones. Existing works, such as Bayesian Personalized Ranking (BPR), sample unvoted items as negative samples uniformly, therefore suffer from a critical noisy-label issue. To address this gap, we design an adaptive sampler based on noisy-label robust learning for implicit feedback data. To formulate the issue, we first introduce Bayesian Point-wise Optimization (BPO) to learn a model, e.g., Matrix Factorization (MF), by maximum likelihood estimation. We predict users' preferences with the model and learn it by maximizing likelihood of observed data labels, i.e., a user prefers her positive samples and has no interests in her unvoted samples. However, in reality, a user may have interests in some of her unvoted samples, which are indeed positive samples mislabeled as negative ones. We then consider the risk of these noisy labels, and propose a Noisy-label Robust BPO (NBPO). NBPO also maximizes the observation likelihood while connects users' preference and observed labels by the likelihood of label flipping based on the Bayes' theorem. In NBPO, a user prefers her true positive samples and shows no interests in her true negative samples, hence the optimization quality is dramatically improved. Extensive experiments on two public real-world datasets show the significant improvement of our proposed optimization methods.

Variational autoencoders provide a principled framework for learning deep latent-variable models and corresponding inference models. In this work, we provide an introduction to variational autoencoders and some important extensions.

The Invariant Risk Minimization (IRM) principle was first proposed by Arjovsky et al. [2019] to address the domain generalization problem by leveraging data heterogeneity from differing experimental conditions. Specifically, IRM seeks to find a data representation under which an optimal classifier remains invariant across all domains. Despite the conceptual appeal of IRM, the effectiveness of the originally proposed invariance penalty has recently been brought into question. In particular, there exists counterexamples for which that invariance penalty can be arbitrarily small for non-invariant data representations. We propose an alternative invariance penalty by revisiting the Gramian matrix of the data representation. We discuss the role of its eigenvalues in the relationship between the risk and the invariance penalty, and demonstrate that it is ill-conditioned for said counterexamples. The proposed approach is guaranteed to recover an invariant representation for linear settings under mild non-degeneracy conditions. Its effectiveness is substantiated by experiments on DomainBed and InvarianceUnitTest, two extensive test beds for domain generalization.

Diffusion models have gained traction as powerful algorithms for synthesizing high-quality images. Central to these algorithms is the diffusion process, a set of equations which maps data to noise in a way that can significantly affect performance. In this paper, we explore whether the diffusion process can be learned from data. Our work is grounded in Bayesian inference and seeks to improve log-likelihood estimation by casting the learned diffusion process as an approximate variational posterior that yields a tighter lower bound (ELBO) on the likelihood. A widely held assumption is that the ELBO is invariant to the noise process: our work dispels this assumption and proposes multivariate learned adaptive noise (MULAN), a learned diffusion process that applies noise at different rates across an image. Specifically, our method relies on a multivariate noise schedule that is a function of the data to ensure that the ELBO is no longer invariant to the choice of the noise schedule as in previous works. Empirically, MULAN sets a new state-of-the-art in density estimation on CIFAR-10 and ImageNet and reduces the number of training steps by 50%. Code is available at https://github.com/s-sahoo/MuLAN

Bayesian neural networks (BNNs) offer uncertainty quantification but come with the downside of substantially increased training and inference costs. Sparse BNNs have been investigated for efficient inference, typically by either slowly introducing sparsity throughout the training or by post-training compression of dense BNNs. The dilemma of how to cut down massive training costs remains, particularly given the requirement to learn about the uncertainty. To solve this challenge, we introduce Sparse Subspace Variational Inference (SSVI), the first fully sparse BNN framework that maintains a consistently highly sparse Bayesian model throughout the training and inference phases. Starting from a randomly initialized low-dimensional sparse subspace, our approach alternately optimizes the sparse subspace basis selection and its associated parameters. While basis selection is characterized as a non-differentiable problem, we approximate the optimal solution with a removal-and-addition strategy, guided by novel criteria based on weight distribution statistics. Our extensive experiments show that SSVI sets new benchmarks in crafting sparse BNNs, achieving, for instance, a 10-20x compression in model size with under 3\% performance drop, and up to 20x FLOPs reduction during training compared with dense VI training. Remarkably, SSVI also demonstrates enhanced robustness to hyperparameters, reducing the need for intricate tuning in VI and occasionally even surpassing VI-trained dense BNNs on both accuracy and uncertainty metrics.

We revisit the structure learning problem for dynamic Bayesian networks and propose a method that simultaneously estimates contemporaneous (intra-slice) and time-lagged (inter-slice) relationships between variables in a time-series. Our approach is score-based, and revolves around minimizing a penalized loss subject to an acyclicity constraint. To solve this problem, we leverage a recent algebraic result characterizing the acyclicity constraint as a smooth equality constraint. The resulting algorithm, which we call DYNOTEARS, outperforms other methods on simulated data, especially in high-dimensions as the number of variables increases. We also apply this algorithm on real datasets from two different domains, finance and molecular biology, and analyze the resulting output. Compared to state-of-the-art methods for learning dynamic Bayesian networks, our method is both scalable and accurate on real data. The simple formulation and competitive performance of our method make it suitable for a variety of problems where one seeks to learn connections between variables across time.

Recent studies on inverse problems have proposed posterior samplers that leverage the pre-trained diffusion models as powerful priors. These attempts have paved the way for using diffusion models in a wide range of inverse problems. However, the existing methods entail computationally demanding iterative sampling procedures and optimize a separate solution for each measurement, which leads to limited scalability and lack of generalization capability across unseen samples. To address these limitations, we propose a novel approach, Diffusion prior-based Amortized Variational Inference (DAVI) that solves inverse problems with a diffusion prior from an amortized variational inference perspective. Specifically, instead of separate measurement-wise optimization, our amortized inference learns a function that directly maps measurements to the implicit posterior distributions of corresponding clean data, enabling a single-step posterior sampling even for unseen measurements. Extensive experiments on image restoration tasks, e.g., Gaussian deblur, 4times super-resolution, and box inpainting with two benchmark datasets, demonstrate our approach's superior performance over strong baselines. Code is available at https://github.com/mlvlab/DAVI.

Autoencoders and their variants are among the most widely used models in representation learning and generative modeling. However, autoencoder-based models usually assume that the learned representations are i.i.d. and fail to capture the correlations between the data samples. To address this issue, we propose a novel Sparse Gaussian Process Bayesian Autoencoder (SGPBAE) model in which we impose fully Bayesian sparse Gaussian Process priors on the latent space of a Bayesian Autoencoder. We perform posterior estimation for this model via stochastic gradient Hamiltonian Monte Carlo. We evaluate our approach qualitatively and quantitatively on a wide range of representation learning and generative modeling tasks and show that our approach consistently outperforms multiple alternatives relying on Variational Autoencoders.

Offline reinforcement learning enables agents to leverage large pre-collected datasets of environment transitions to learn control policies, circumventing the need for potentially expensive or unsafe online data collection. Significant progress has been made recently in offline model-based reinforcement learning, approaches which leverage a learned dynamics model. This typically involves constructing a probabilistic model, and using the model uncertainty to penalize rewards where there is insufficient data, solving for a pessimistic MDP that lower bounds the true MDP. Existing methods, however, exhibit a breakdown between theory and practice, whereby pessimistic return ought to be bounded by the total variation distance of the model from the true dynamics, but is instead implemented through a penalty based on estimated model uncertainty. This has spawned a variety of uncertainty heuristics, with little to no comparison between differing approaches. In this paper, we compare these heuristics, and design novel protocols to investigate their interaction with other hyperparameters, such as the number of models, or imaginary rollout horizon. Using these insights, we show that selecting these key hyperparameters using Bayesian Optimization produces superior configurations that are vastly different to those currently used in existing hand-tuned state-of-the-art methods, and result in drastically stronger performance.

When two different parties use the same learning rule on their own data, how can we test whether the distributions of the two outcomes are similar? In this paper, we study the similarity of outcomes of learning rules through the lens of the Total Variation (TV) distance of distributions. We say that a learning rule is TV indistinguishable if the expected TV distance between the posterior distributions of its outputs, executed on two training data sets drawn independently from the same distribution, is small. We first investigate the learnability of hypothesis classes using TV indistinguishable learners. Our main results are information-theoretic equivalences between TV indistinguishability and existing algorithmic stability notions such as replicability and approximate differential privacy. Then, we provide statistical amplification and boosting algorithms for TV indistinguishable learners.

We study the sparse recovery problem with an underdetermined linear system characterized by a Kronecker-structured dictionary and a Kronecker-supported sparse vector. We cast this problem into the sparse Bayesian learning (SBL) framework and rely on the expectation-maximization method for a solution. To this end, we model the Kronecker-structured support with a hierarchical Gaussian prior distribution parameterized by a Kronecker-structured hyperparameter, leading to a non-convex optimization problem. The optimization problem is solved using the alternating minimization (AM) method and a singular value decomposition (SVD)-based method, resulting in two algorithms. Further, we analytically guarantee that the AM-based method converges to the stationary point of the SBL cost function. The SVD-based method, though it adopts approximations, is empirically shown to be more efficient and accurate. We then apply our algorithm to estimate the uplink wireless channel in an intelligent reflecting surface-aided MIMO system and extend the AM-based algorithm to address block sparsity in the channel. We also study the SBL cost to show that the minima of the cost function are achieved at sparse solutions and that incorporating the Kronecker structure reduces the number of local minima of the SBL cost function. Our numerical results demonstrate the effectiveness of our algorithms compared to the state-of-the-art.

Recent works have revealed that infinitely-wide feed-forward or recurrent neural networks of any architecture correspond to Gaussian processes referred to as Neural Network Gaussian Processes (NNGPs). While these works have extended the class of neural networks converging to Gaussian processes significantly, however, there has been little focus on broadening the class of stochastic processes that such neural networks converge to. In this work, inspired by the scale mixture of Gaussian random variables, we propose the scale mixture of NNGPs for which we introduce a prior distribution on the scale of the last-layer parameters. We show that simply introducing a scale prior on the last-layer parameters can turn infinitely-wide neural networks of any architecture into a richer class of stochastic processes. With certain scale priors, we obtain heavy-tailed stochastic processes, and in the case of inverse gamma priors, we recover Student's t processes. We further analyze the distributions of the neural networks initialized with our prior setting and trained with gradient descents and obtain similar results as for NNGPs. We present a practical posterior-inference algorithm for the scale mixture of NNGPs and empirically demonstrate its usefulness on regression and classification tasks. In particular, we show that in both tasks, the heavy-tailed stochastic processes obtained from our framework are robust to out-of-distribution data.

We provide a theoretical framework for Reinforcement Learning with Human Feedback (RLHF). Our analysis shows that when the true reward function is linear, the widely used maximum likelihood estimator (MLE) converges under both the Bradley-Terry-Luce (BTL) model and the Plackett-Luce (PL) model. However, we show that when training a policy based on the learned reward model, MLE fails while a pessimistic MLE provides policies with improved performance under certain coverage assumptions. Additionally, we demonstrate that under the PL model, the true MLE and an alternative MLE that splits the K-wise comparison into pairwise comparisons both converge. Moreover, the true MLE is asymptotically more efficient. Our results validate the empirical success of existing RLHF algorithms in InstructGPT and provide new insights for algorithm design. Furthermore, our results unify the problem of RLHF and max-entropy Inverse Reinforcement Learning (IRL), and provide the first sample complexity bound for max-entropy IRL.

A central problem in machine learning involves modeling complex data-sets using highly flexible families of probability distributions in which learning, sampling, inference, and evaluation are still analytically or computationally tractable. Here, we develop an approach that simultaneously achieves both flexibility and tractability. The essential idea, inspired by non-equilibrium statistical physics, is to systematically and slowly destroy structure in a data distribution through an iterative forward diffusion process. We then learn a reverse diffusion process that restores structure in data, yielding a highly flexible and tractable generative model of the data. This approach allows us to rapidly learn, sample from, and evaluate probabilities in deep generative models with thousands of layers or time steps, as well as to compute conditional and posterior probabilities under the learned model. We additionally release an open source reference implementation of the algorithm.

Reinforcement Learning from Human Feedback (RLHF) has emerged as a popular paradigm for aligning models with human intent. Typically RLHF algorithms operate in two phases: first, use human preferences to learn a reward function and second, align the model by optimizing the learned reward via reinforcement learning (RL). This paradigm assumes that human preferences are distributed according to reward, but recent work suggests that they instead follow the regret under the user's optimal policy. Thus, learning a reward function from feedback is not only based on a flawed assumption of human preference, but also leads to unwieldy optimization challenges that stem from policy gradients or bootstrapping in the RL phase. Because of these optimization challenges, contemporary RLHF methods restrict themselves to contextual bandit settings (e.g., as in large language models) or limit observation dimensionality (e.g., state-based robotics). We overcome these limitations by introducing a new family of algorithms for optimizing behavior from human feedback using the regret-based model of human preferences. Using the principle of maximum entropy, we derive Contrastive Preference Learning (CPL), an algorithm for learning optimal policies from preferences without learning reward functions, circumventing the need for RL. CPL is fully off-policy, uses only a simple contrastive objective, and can be applied to arbitrary MDPs. This enables CPL to elegantly scale to high-dimensional and sequential RLHF problems while being simpler than prior methods.

This review paper is intended for the 2nd edition of the Handbook of Markov chain Monte Carlo. We provide an introduction to approximate inference techniques as Bayesian computation methods applied to deep learning models. We organize the chapter by presenting popular computational methods for Bayesian neural networks and deep generative models, explaining their unique challenges in posterior inference as well as the solutions.

Meta-Bayesian optimisation (meta-BO) aims to improve the sample efficiency of Bayesian optimisation by leveraging data from related tasks. While previous methods successfully meta-learn either a surrogate model or an acquisition function independently, joint training of both components remains an open challenge. This paper proposes the first end-to-end differentiable meta-BO framework that generalises neural processes to learn acquisition functions via transformer architectures. We enable this end-to-end framework with reinforcement learning (RL) to tackle the lack of labelled acquisition data. Early on, we notice that training transformer-based neural processes from scratch with RL is challenging due to insufficient supervision, especially when rewards are sparse. We formalise this claim with a combinatorial analysis showing that the widely used notion of regret as a reward signal exhibits a logarithmic sparsity pattern in trajectory lengths. To tackle this problem, we augment the RL objective with an auxiliary task that guides part of the architecture to learn a valid probabilistic model as an inductive bias. We demonstrate that our method achieves state-of-the-art regret results against various baselines in experiments on standard hyperparameter optimisation tasks and also outperforms others in the real-world problems of mixed-integer programming tuning, antibody design, and logic synthesis for electronic design automation.

We introduce a gradient-based approach for the problem of Bayesian optimal experimental design to learn causal models in a batch setting -- a critical component for causal discovery from finite data where interventions can be costly or risky. Existing methods rely on greedy approximations to construct a batch of experiments while using black-box methods to optimize over a single target-state pair to intervene with. In this work, we completely dispose of the black-box optimization techniques and greedy heuristics and instead propose a conceptually simple end-to-end gradient-based optimization procedure to acquire a set of optimal intervention target-state pairs. Such a procedure enables parameterization of the design space to efficiently optimize over a batch of multi-target-state interventions, a setting which has hitherto not been explored due to its complexity. We demonstrate that our proposed method outperforms baselines and existing acquisition strategies in both single-target and multi-target settings across a number of synthetic datasets.

We study the problem of estimating the distribution of the return of a policy using an offline dataset that is not generated from the policy, i.e., distributional offline policy evaluation (OPE). We propose an algorithm called Fitted Likelihood Estimation (FLE), which conducts a sequence of Maximum Likelihood Estimation (MLE) and has the flexibility of integrating any state-of-the-art probabilistic generative models as long as it can be trained via MLE. FLE can be used for both finite-horizon and infinite-horizon discounted settings where rewards can be multi-dimensional vectors. Our theoretical results show that for both finite-horizon and infinite-horizon discounted settings, FLE can learn distributions that are close to the ground truth under total variation distance and Wasserstein distance, respectively. Our theoretical results hold under the conditions that the offline data covers the test policy's traces and that the supervised learning MLE procedures succeed. Experimentally, we demonstrate the performance of FLE with two generative models, Gaussian mixture models and diffusion models. For the multi-dimensional reward setting, FLE with diffusion models is capable of estimating the complicated distribution of the return of a test policy.

We advance the study of incentivized bandit exploration, in which arm choices are viewed as recommendations and are required to be Bayesian incentive compatible. Recent work has shown under certain independence assumptions that after collecting enough initial samples, the popular Thompson sampling algorithm becomes incentive compatible. We give an analog of this result for linear bandits, where the independence of the prior is replaced by a natural convexity condition. This opens up the possibility of efficient and regret-optimal incentivized exploration in high-dimensional action spaces. In the semibandit model, we also improve the sample complexity for the pre-Thompson sampling phase of initial data collection.

Black box optimisation of an unknown function from expensive and noisy evaluations is a ubiquitous problem in machine learning, academic research and industrial production. An abstraction of the problem can be formulated as a kernel based bandit problem (also known as Bayesian optimisation), where a learner aims at optimising a kernelized function through sequential noisy observations. The existing work predominantly assumes feedback is immediately available; an assumption which fails in many real world situations, including recommendation systems, clinical trials and hyperparameter tuning. We consider a kernel bandit problem under stochastically delayed feedback, and propose an algorithm with mathcal{O}(Gamma_k(T)T+E[tau]) regret, where T is the number of time steps, Gamma_k(T) is the maximum information gain of the kernel with T observations, and tau is the delay random variable. This represents a significant improvement over the state of the art regret bound of mathcal{O}(Gamma_k(T)T+E[tau]Gamma_k(T)) reported in Verma et al. (2022). In particular, for very non-smooth kernels, the information gain grows almost linearly in time, trivializing the existing results. We also validate our theoretical results with simulations.

Learning causal structure from observational data often assumes that we observe independent and identically distributed (i.\,i.\,d) data. The traditional approach aims to find a graphical representation that encodes the same set of conditional independence relationships as those present in the observed distribution. It is known that under i.\,i.\,d assumption, even with infinite data, there is a limit to how fine-grained a causal structure we can identify. To overcome this limitation, recent work has explored using data originating from different, related environments to learn richer causal structure. These approaches implicitly rely on the independent causal mechanisms (ICM) principle, which postulates that the mechanism giving rise to an effect given its causes and the mechanism which generates the causes do not inform or influence each other. Thus, components of the causal model can independently change from environment to environment. Despite its wide application in machine learning and causal inference, there is a lack of statistical formalization of the ICM principle and how it enables identification of richer causal structures from grouped data. Here we present new causal de Finetti theorems which offer a first statistical formalization of ICM principle and show how causal structure identification is possible from exchangeable data. Our work provides theoretical justification for a broad range of techniques leveraging multi-environment data to learn causal structure.

Learning from Label Proportions (LLP) is a learning problem where only aggregate level labels are available for groups of instances, called bags, during training, and the aim is to get the best performance at the instance-level on the test data. This setting arises in domains like advertising and medicine due to privacy considerations. We propose a novel algorithmic framework for this problem that iteratively performs two main steps. For the first step (Pseudo Labeling) in every iteration, we define a Gibbs distribution over binary instance labels that incorporates a) covariate information through the constraint that instances with similar covariates should have similar labels and b) the bag level aggregated label. We then use Belief Propagation (BP) to marginalize the Gibbs distribution to obtain pseudo labels. In the second step (Embedding Refinement), we use the pseudo labels to provide supervision for a learner that yields a better embedding. Further, we iterate on the two steps again by using the second step's embeddings as new covariates for the next iteration. In the final iteration, a classifier is trained using the pseudo labels. Our algorithm displays strong gains against several SOTA baselines (up to 15%) for the LLP Binary Classification problem on various dataset types - tabular and Image. We achieve these improvements with minimal computational overhead above standard supervised learning due to Belief Propagation, for large bag sizes, even for a million samples.

Bayesian approaches for learning deep neural networks (BNN) have been received much attention and successfully applied to various applications. Particularly, BNNs have the merit of having better generalization ability as well as better uncertainty quantification. For the success of BNN, search an appropriate architecture of the neural networks is an important task, and various algorithms to find good sparse neural networks have been proposed. In this paper, we propose a new node-sparse BNN model which has good theoretical properties and is computationally feasible. We prove that the posterior concentration rate to the true model is near minimax optimal and adaptive to the smoothness of the true model. In particular the adaptiveness is the first of its kind for node-sparse BNNs. In addition, we develop a novel MCMC algorithm which makes the Bayesian inference of the node-sparse BNN model feasible in practice.

Training data attribution (TDA) techniques find influential training data for the model's prediction on the test data of interest. They approximate the impact of down- or up-weighting a particular training sample. While conceptually useful, they are hardly applicable to deep models in practice, particularly because of their sensitivity to different model initialisation. In this paper, we introduce a Bayesian perspective on the TDA task, where the learned model is treated as a Bayesian posterior and the TDA estimates as random variables. From this novel viewpoint, we observe that the influence of an individual training sample is often overshadowed by the noise stemming from model initialisation and SGD batch composition. Based on this observation, we argue that TDA can only be reliably used for explaining deep model predictions that are consistently influenced by certain training data, independent of other noise factors. Our experiments demonstrate the rarity of such noise-independent training-test data pairs but confirm their existence. We recommend that future researchers and practitioners trust TDA estimates only in such cases. Further, we find a disagreement between ground truth and estimated TDA distributions and encourage future work to study this gap. Code is provided at https://github.com/ElisaNguyen/bayesian-tda.

We study reward-free reinforcement learning (RL) with linear function approximation, where the agent works in two phases: (1) in the exploration phase, the agent interacts with the environment but cannot access the reward; and (2) in the planning phase, the agent is given a reward function and is expected to find a near-optimal policy based on samples collected in the exploration phase. The sample complexities of existing reward-free algorithms have a polynomial dependence on the planning horizon, which makes them intractable for long planning horizon RL problems. In this paper, we propose a new reward-free algorithm for learning linear mixture Markov decision processes (MDPs), where the transition probability can be parameterized as a linear combination of known feature mappings. At the core of our algorithm is uncertainty-weighted value-targeted regression with exploration-driven pseudo-reward and a high-order moment estimator for the aleatoric and epistemic uncertainties. When the total reward is bounded by 1, we show that our algorithm only needs to explore tilde O( d^2varepsilon^{-2}) episodes to find an varepsilon-optimal policy, where d is the dimension of the feature mapping. The sample complexity of our algorithm only has a polylogarithmic dependence on the planning horizon and therefore is ``horizon-free''. In addition, we provide an Omega(d^2varepsilon^{-2}) sample complexity lower bound, which matches the sample complexity of our algorithm up to logarithmic factors, suggesting that our algorithm is optimal.

Neural Posterior Estimation methods for simulation-based inference can be ill-suited for dealing with posterior distributions obtained by conditioning on multiple observations, as they tend to require a large number of simulator calls to learn accurate approximations. In contrast, Neural Likelihood Estimation methods can handle multiple observations at inference time after learning from individual observations, but they rely on standard inference methods, such as MCMC or variational inference, which come with certain performance drawbacks. We introduce a new method based on conditional score modeling that enjoys the benefits of both approaches. We model the scores of the (diffused) posterior distributions induced by individual observations, and introduce a way of combining the learned scores to approximately sample from the target posterior distribution. Our approach is sample-efficient, can naturally aggregate multiple observations at inference time, and avoids the drawbacks of standard inference methods.

Active learning is able to reduce the amount of labelling effort by using a machine learning model to query the user for specific inputs. While there are many papers on new active learning techniques, these techniques rarely satisfy the constraints of a real-world project. In this paper, we analyse the main drawbacks of current active learning techniques and we present approaches to alleviate them. We do a systematic study on the effects of the most common issues of real-world datasets on the deep active learning process: model convergence, annotation error, and dataset imbalance. We derive two techniques that can speed up the active learning loop such as partial uncertainty sampling and larger query size. Finally, we present our open-source Bayesian active learning library, BaaL.

We study the learning dynamics of self-predictive learning for reinforcement learning, a family of algorithms that learn representations by minimizing the prediction error of their own future latent representations. Despite its recent empirical success, such algorithms have an apparent defect: trivial representations (such as constants) minimize the prediction error, yet it is obviously undesirable to converge to such solutions. Our central insight is that careful designs of the optimization dynamics are critical to learning meaningful representations. We identify that a faster paced optimization of the predictor and semi-gradient updates on the representation, are crucial to preventing the representation collapse. Then in an idealized setup, we show self-predictive learning dynamics carries out spectral decomposition on the state transition matrix, effectively capturing information of the transition dynamics. Building on the theoretical insights, we propose bidirectional self-predictive learning, a novel self-predictive algorithm that learns two representations simultaneously. We examine the robustness of our theoretical insights with a number of small-scale experiments and showcase the promise of the novel representation learning algorithm with large-scale experiments.

Approximations to Gaussian processes based on inducing variables, combined with variational inference techniques, enable state-of-the-art sparse approaches to infer GPs at scale through mini batch-based learning. In this work, we address one limitation of sparse GPs, which is due to the challenge in dealing with a large number of inducing variables without imposing a special structure on the inducing inputs. In particular, we introduce a novel hierarchical prior, which imposes sparsity on the set of inducing variables. We treat our model variationally, and we experimentally show considerable computational gains compared to standard sparse GPs when sparsity on the inducing variables is realized considering the nearest inducing inputs of a random mini-batch of the data. We perform an extensive experimental validation that demonstrates the effectiveness of our approach compared to the state-of-the-art. Our approach enables the possibility to use sparse GPs using a large number of inducing points without incurring a prohibitive computational cost.

Stochastic gradient Markov Chain Monte Carlo (SGMCMC) is considered the gold standard for Bayesian inference in large-scale models, such as Bayesian neural networks. Since practitioners face speed versus accuracy tradeoffs in these models, variational inference (VI) is often the preferable option. Unfortunately, VI makes strong assumptions on both the factorization and functional form of the posterior. In this work, we propose a new non-parametric variational approximation that makes no assumptions about the approximate posterior's functional form and allows practitioners to specify the exact dependencies the algorithm should respect or break. The approach relies on a new Langevin-type algorithm that operates on a modified energy function, where parts of the latent variables are averaged over samples from earlier iterations of the Markov chain. This way, statistical dependencies can be broken in a controlled way, allowing the chain to mix faster. This scheme can be further modified in a "dropout" manner, leading to even more scalability. We test our scheme for ResNet-20 on CIFAR-10, SVHN, and FMNIST. In all cases, we find improvements in convergence speed and/or final accuracy compared to SG-MCMC and VI.

We introduce Feasible Learning (FL), a sample-centric learning paradigm where models are trained by solving a feasibility problem that bounds the loss for each training sample. In contrast to the ubiquitous Empirical Risk Minimization (ERM) framework, which optimizes for average performance, FL demands satisfactory performance on every individual data point. Since any model that meets the prescribed performance threshold is a valid FL solution, the choice of optimization algorithm and its dynamics play a crucial role in shaping the properties of the resulting solutions. In particular, we study a primal-dual approach which dynamically re-weights the importance of each sample during training. To address the challenge of setting a meaningful threshold in practice, we introduce a relaxation of FL that incorporates slack variables of minimal norm. Our empirical analysis, spanning image classification, age regression, and preference optimization in large language models, demonstrates that models trained via FL can learn from data while displaying improved tail behavior compared to ERM, with only a marginal impact on average performance.

Variational inference using the reparameterization trick has enabled large-scale approximate Bayesian inference in complex probabilistic models, leveraging stochastic optimization to sidestep intractable expectations. The reparameterization trick is applicable when we can simulate a random variable by applying a differentiable deterministic function on an auxiliary random variable whose distribution is fixed. For many distributions of interest (such as the gamma or Dirichlet), simulation of random variables relies on acceptance-rejection sampling. The discontinuity introduced by the accept-reject step means that standard reparameterization tricks are not applicable. We propose a new method that lets us leverage reparameterization gradients even when variables are outputs of a acceptance-rejection sampling algorithm. Our approach enables reparameterization on a larger class of variational distributions. In several studies of real and synthetic data, we show that the variance of the estimator of the gradient is significantly lower than other state-of-the-art methods. This leads to faster convergence of stochastic gradient variational inference.

We study the design of sample-efficient algorithms for reinforcement learning in the presence of rich, high-dimensional observations, formalized via the Block MDP problem. Existing algorithms suffer from either 1) computational intractability, 2) strong statistical assumptions that are not necessarily satisfied in practice, or 3) suboptimal sample complexity. We address these issues by providing the first computationally efficient algorithm that attains rate-optimal sample complexity with respect to the desired accuracy level, with minimal statistical assumptions. Our algorithm, MusIK, combines systematic exploration with representation learning based on multi-step inverse kinematics, a learning objective in which the aim is to predict the learner's own action from the current observation and observations in the (potentially distant) future. MusIK is simple and flexible, and can efficiently take advantage of general-purpose function approximation. Our analysis leverages several new techniques tailored to non-optimistic exploration algorithms, which we anticipate will find broader use.

We propose a new sampler for robust estimators that always selects the sample with the highest probability of consisting only of inliers. After every unsuccessful iteration, the inlier probabilities are updated in a principled way via a Bayesian approach. The probabilities obtained by the deep network are used as prior (so-called neural guidance) inside the sampler. Moreover, we introduce a new loss that exploits, in a geometrically justifiable manner, the orientation and scale that can be estimated for any type of feature, e.g., SIFT or SuperPoint, to estimate two-view geometry. The new loss helps to learn higher-order information about the underlying scene geometry. Benefiting from the new sampler and the proposed loss, we combine the neural guidance with the state-of-the-art MAGSAC++. Adaptive Reordering Sampler with Neurally Guided MAGSAC (ARS-MAGSAC) is superior to the state-of-the-art in terms of accuracy and run-time on the PhotoTourism and KITTI datasets for essential and fundamental matrix estimation. The code and trained models are available at https://github.com/weitong8591/ars_magsac.

The successes of modern deep machine learning methods are founded on their ability to transform inputs across multiple layers to build good high-level representations. It is therefore critical to understand this process of representation learning. However, standard theoretical approaches (formally NNGPs) involving infinite width limits eliminate representation learning. We therefore develop a new infinite width limit, the Bayesian representation learning limit, that exhibits representation learning mirroring that in finite-width models, yet at the same time, retains some of the simplicity of standard infinite-width limits. In particular, we show that Deep Gaussian processes (DGPs) in the Bayesian representation learning limit have exactly multivariate Gaussian posteriors, and the posterior covariances can be obtained by optimizing an interpretable objective combining a log-likelihood to improve performance with a series of KL-divergences which keep the posteriors close to the prior. We confirm these results experimentally in wide but finite DGPs. Next, we introduce the possibility of using this limit and objective as a flexible, deep generalisation of kernel methods, that we call deep kernel machines (DKMs). Like most naive kernel methods, DKMs scale cubically in the number of datapoints. We therefore use methods from the Gaussian process inducing point literature to develop a sparse DKM that scales linearly in the number of datapoints. Finally, we extend these approaches to NNs (which have non-Gaussian posteriors) in the Appendices.

Mixture models arise in many regression problems, but most methods have seen limited adoption partly due to these algorithms' highly-tailored and model-specific nature. On the other hand, transformers are flexible, neural sequence models that present the intriguing possibility of providing general-purpose prediction methods, even in this mixture setting. In this work, we investigate the hypothesis that transformers can learn an optimal predictor for mixtures of regressions. We construct a generative process for a mixture of linear regressions for which the decision-theoretic optimal procedure is given by data-driven exponential weights on a finite set of parameters. We observe that transformers achieve low mean-squared error on data generated via this process. By probing the transformer's output at inference time, we also show that transformers typically make predictions that are close to the optimal predictor. Our experiments also demonstrate that transformers can learn mixtures of regressions in a sample-efficient fashion and are somewhat robust to distribution shifts. We complement our experimental observations by proving constructively that the decision-theoretic optimal procedure is indeed implementable by a transformer.

Combining several (sample approximations of) distributions, which we term sub-posteriors, into a single distribution proportional to their product, is a common challenge. Occurring, for instance, in distributed 'big data' problems, or when working under multi-party privacy constraints. Many existing approaches resort to approximating the individual sub-posteriors for practical necessity, then find either an analytical approximation or sample approximation of the resulting (product-pooled) posterior. The quality of the posterior approximation for these approaches is poor when the sub-posteriors fall out-with a narrow range of distributional form, such as being approximately Gaussian. Recently, a Fusion approach has been proposed which finds an exact Monte Carlo approximation of the posterior, circumventing the drawbacks of approximate approaches. Unfortunately, existing Fusion approaches have a number of computational limitations, particularly when unifying a large number of sub-posteriors. In this paper, we generalise the theory underpinning existing Fusion approaches, and embed the resulting methodology within a recursive divide-and-conquer sequential Monte Carlo paradigm. This ultimately leads to a competitive Fusion approach, which is robust to increasing numbers of sub-posteriors.

In Causal Bayesian Optimization (CBO), an agent intervenes on an unknown structural causal model to maximize a downstream reward variable. In this paper, we consider the generalization where other agents or external events also intervene on the system, which is key for enabling adaptiveness to non-stationarities such as weather changes, market forces, or adversaries. We formalize this generalization of CBO as Adversarial Causal Bayesian Optimization (ACBO) and introduce the first algorithm for ACBO with bounded regret: Causal Bayesian Optimization with Multiplicative Weights (CBO-MW). Our approach combines a classical online learning strategy with causal modeling of the rewards. To achieve this, it computes optimistic counterfactual reward estimates by propagating uncertainty through the causal graph. We derive regret bounds for CBO-MW that naturally depend on graph-related quantities. We further propose a scalable implementation for the case of combinatorial interventions and submodular rewards. Empirically, CBO-MW outperforms non-causal and non-adversarial Bayesian optimization methods on synthetic environments and environments based on real-word data. Our experiments include a realistic demonstration of how CBO-MW can be used to learn users' demand patterns in a shared mobility system and reposition vehicles in strategic areas.

This work investigates the selection of high-quality pre-training data from massive corpora to enhance LMs' capabilities for downstream usage. We formulate data selection as a generalized Optimal Control problem, which can be solved theoretically by Pontryagin's Maximum Principle (PMP), yielding a set of necessary conditions that characterize the relationship between optimal data selection and LM training dynamics. Based on these theoretical results, we introduce PMP-based Data Selection (PDS), a framework that approximates optimal data selection by solving the PMP conditions. In our experiments, we adopt PDS to select data from CommmonCrawl and show that the PDS-selected corpus accelerates the learning of LMs and constantly boosts their performance on a wide range of downstream tasks across various model sizes. Moreover, the benefits of PDS extend to ~400B models trained on ~10T tokens, as evidenced by the extrapolation of the test loss curves according to the Scaling Laws. PDS also improves data utilization when the pre-training data is limited, by reducing the data demand by 1.8 times, which mitigates the quick exhaustion of available web-crawled corpora. Our code, data, and model checkpoints can be found in https://github.com/microsoft/LMOps/tree/main/data_selection.

Given time series data, how can we answer questions like "what will happen in the future?" and "how did we get here?" These sorts of probabilistic inference questions are challenging when observations are high-dimensional. In this paper, we show how these questions can have compact, closed form solutions in terms of learned representations. The key idea is to apply a variant of contrastive learning to time series data. Prior work already shows that the representations learned by contrastive learning encode a probability ratio. By extending prior work to show that the marginal distribution over representations is Gaussian, we can then prove that joint distribution of representations is also Gaussian. Taken together, these results show that representations learned via temporal contrastive learning follow a Gauss-Markov chain, a graphical model where inference (e.g., prediction, planning) over representations corresponds to inverting a low-dimensional matrix. In one special case, inferring intermediate representations will be equivalent to interpolating between the learned representations. We validate our theory using numerical simulations on tasks up to 46-dimensions.

Partially Observable Markov Decision Processes (POMDPs) are used to model environments where the full state cannot be perceived by an agent. As such the agent needs to reason taking into account the past observations and actions. However, simply remembering the full history is generally intractable due to the exponential growth in the history space. Maintaining a probability distribution that models the belief over what the true state is can be used as a sufficient statistic of the history, but its computation requires access to the model of the environment and is often intractable. While SOTA algorithms use Recurrent Neural Networks to compress the observation-action history aiming to learn a sufficient statistic, they lack guarantees of success and can lead to sub-optimal policies. To overcome this, we propose the Wasserstein Belief Updater, an RL algorithm that learns a latent model of the POMDP and an approximation of the belief update. Our approach comes with theoretical guarantees on the quality of our approximation ensuring that our outputted beliefs allow for learning the optimal value function.

Continuous latent variables (LVs) are a key ingredient of many generative models, as they allow modelling expressive mixtures with an uncountable number of components. In contrast, probabilistic circuits (PCs) are hierarchical discrete mixtures represented as computational graphs composed of input, sum and product units. Unlike continuous LV models, PCs provide tractable inference but are limited to discrete LVs with categorical (i.e. unordered) states. We bridge these model classes by introducing probabilistic integral circuits (PICs), a new language of computational graphs that extends PCs with integral units representing continuous LVs. In the first place, PICs are symbolic computational graphs and are fully tractable in simple cases where analytical integration is possible. In practice, we parameterise PICs with light-weight neural nets delivering an intractable hierarchical continuous mixture that can be approximated arbitrarily well with large PCs using numerical quadrature. On several distribution estimation benchmarks, we show that such PIC-approximating PCs systematically outperform PCs commonly learned via expectation-maximization or SGD.

We consider the problem of recommending relevant content to users of an internet platform in the form of lists of items, called slates. We introduce a variational Bayesian Recurrent Neural Net recommender system that acts on time series of interactions between the internet platform and the user, and which scales to real world industrial situations. The recommender system is tested both online on real users, and on an offline dataset collected from a Norwegian web-based marketplace, FINN.no, that is made public for research. This is one of the first publicly available datasets which includes all the slates that are presented to users as well as which items (if any) in the slates were clicked on. Such a data set allows us to move beyond the common assumption that implicitly assumes that users are considering all possible items at each interaction. Instead we build our likelihood using the items that are actually in the slate, and evaluate the strengths and weaknesses of both approaches theoretically and in experiments. We also introduce a hierarchical prior for the item parameters based on group memberships. Both item parameters and user preferences are learned probabilistically. Furthermore, we combine our model with bandit strategies to ensure learning, and introduce `in-slate Thompson Sampling' which makes use of the slates to maximise explorative opportunities. We show experimentally that explorative recommender strategies perform on par or above their greedy counterparts. Even without making use of exploration to learn more effectively, click rates increase simply because of improved diversity in the recommended slates.

The recent rapid progress in (self) supervised learning models is in large part predicted by empirical scaling laws: a model's performance scales proportionally to its size. Analogous scaling laws remain elusive for reinforcement learning domains, however, where increasing the parameter count of a model often hurts its final performance. In this paper, we demonstrate that incorporating Mixture-of-Expert (MoE) modules, and in particular Soft MoEs (Puigcerver et al., 2023), into value-based networks results in more parameter-scalable models, evidenced by substantial performance increases across a variety of training regimes and model sizes. This work thus provides strong empirical evidence towards developing scaling laws for reinforcement learning.

The general sequential decision-making problem, which includes Markov decision processes (MDPs) and partially observable MDPs (POMDPs) as special cases, aims at maximizing a cumulative reward by making a sequence of decisions based on a history of observations and actions over time. Recent studies have shown that the sequential decision-making problem is statistically learnable if it admits a low-rank structure modeled by predictive state representations (PSRs). Despite these advancements, existing approaches typically involve oracles or steps that are computationally intractable. On the other hand, the upper confidence bound (UCB) based approaches, which have served successfully as computationally efficient methods in bandits and MDPs, have not been investigated for more general PSRs, due to the difficulty of optimistic bonus design in these more challenging settings. This paper proposes the first known UCB-type approach for PSRs, featuring a novel bonus term that upper bounds the total variation distance between the estimated and true models. We further characterize the sample complexity bounds for our designed UCB-type algorithms for both online and offline PSRs. In contrast to existing approaches for PSRs, our UCB-type algorithms enjoy computational tractability, last-iterate guaranteed near-optimal policy, and guaranteed model accuracy.

Having explored an environment, intelligent agents should be able to transfer their knowledge to most downstream tasks within that environment. Referred to as "zero-shot learning," this ability remains elusive for general-purpose reinforcement learning algorithms. While recent works have attempted to produce zero-shot RL agents, they make assumptions about the nature of the tasks or the structure of the MDP. We present Proto Successor Measure: the basis set for all possible solutions of Reinforcement Learning in a dynamical system. We provably show that any possible policy can be represented using an affine combination of these policy independent basis functions. Given a reward function at test time, we simply need to find the right set of linear weights to combine these basis corresponding to the optimal policy. We derive a practical algorithm to learn these basis functions using only interaction data from the environment and show that our approach can produce the optimal policy at test time for any given reward function without additional environmental interactions. Project page: https://agarwalsiddhant10.github.io/projects/psm.html.

With few exceptions, neural networks have been relying on backpropagation and gradient descent as the inference engine in order to learn the model parameters, because the closed-form Bayesian inference for neural networks has been considered to be intractable. In this paper, we show how we can leverage the tractable approximate Gaussian inference's (TAGI) capabilities to infer hidden states, rather than only using it for inferring the network's parameters. One novel aspect it allows is to infer hidden states through the imposition of constraints designed to achieve specific objectives, as illustrated through three examples: (1) the generation of adversarial-attack examples, (2) the usage of a neural network as a black-box optimization method, and (3) the application of inference on continuous-action reinforcement learning. These applications showcase how tasks that were previously reserved to gradient-based optimization approaches can now be approached with analytically tractable inference

Parameter inference, i.e. inferring the posterior distribution of the parameters of a statistical model given some data, is a central problem to many scientific disciplines. Generative models can be used as an alternative to Markov Chain Monte Carlo methods for conducting posterior inference, both in likelihood-based and simulation-based problems. However, assessing the accuracy of posteriors encoded in generative models is not straightforward. In this paper, we introduce `Tests of Accuracy with Random Points' (TARP) coverage testing as a method to estimate coverage probabilities of generative posterior estimators. Our method differs from previously-existing coverage-based methods, which require posterior evaluations. We prove that our approach is necessary and sufficient to show that a posterior estimator is accurate. We demonstrate the method on a variety of synthetic examples, and show that TARP can be used to test the results of posterior inference analyses in high-dimensional spaces. We also show that our method can detect inaccurate inferences in cases where existing methods fail.

A great deal of effort has been devoted to reducing the risk of spurious scientific discoveries, from the use of sophisticated validation techniques, to deep statistical methods for controlling the false discovery rate in multiple hypothesis testing. However, there is a fundamental disconnect between the theoretical results and the practice of data analysis: the theory of statistical inference assumes a fixed collection of hypotheses to be tested, or learning algorithms to be applied, selected non-adaptively before the data are gathered, whereas in practice data is shared and reused with hypotheses and new analyses being generated on the basis of data exploration and the outcomes of previous analyses. In this work we initiate a principled study of how to guarantee the validity of statistical inference in adaptive data analysis. As an instance of this problem, we propose and investigate the question of estimating the expectations of m adaptively chosen functions on an unknown distribution given n random samples. We show that, surprisingly, there is a way to estimate an exponential in n number of expectations accurately even if the functions are chosen adaptively. This gives an exponential improvement over standard empirical estimators that are limited to a linear number of estimates. Our result follows from a general technique that counter-intuitively involves actively perturbing and coordinating the estimates, using techniques developed for privacy preservation. We give additional applications of this technique to our question.

We introduce marginalization models (MaMs), a new family of generative models for high-dimensional discrete data. They offer scalable and flexible generative modeling with tractable likelihoods by explicitly modeling all induced marginal distributions. Marginalization models enable fast evaluation of arbitrary marginal probabilities with a single forward pass of the neural network, which overcomes a major limitation of methods with exact marginal inference, such as autoregressive models (ARMs). We propose scalable methods for learning the marginals, grounded in the concept of "marginalization self-consistency". Unlike previous methods, MaMs support scalable training of any-order generative models for high-dimensional problems under the setting of energy-based training, where the goal is to match the learned distribution to a given desired probability (specified by an unnormalized (log) probability function such as energy function or reward function). We demonstrate the effectiveness of the proposed model on a variety of discrete data distributions, including binary images, language, physical systems, and molecules, for maximum likelihood and energy-based training settings. MaMs achieve orders of magnitude speedup in evaluating the marginal probabilities on both settings. For energy-based training tasks, MaMs enable any-order generative modeling of high-dimensional problems beyond the capability of previous methods. Code is at https://github.com/PrincetonLIPS/MaM.

Variational inference is becoming more and more popular for approximating intractable posterior distributions in Bayesian statistics and machine learning. Meanwhile, a few recent works have provided theoretical justification and new insights on deep neural networks for estimating smooth functions in usual settings such as nonparametric regression. In this paper, we show that variational inference for sparse deep learning retains the same generalization properties than exact Bayesian inference. In particular, we highlight the connection between estimation and approximation theories via the classical bias-variance trade-off and show that it leads to near-minimax rates of convergence for H\"older smooth functions. Additionally, we show that the model selection framework over the neural network architecture via ELBO maximization does not overfit and adaptively achieves the optimal rate of convergence.

Combining clustering and representation learning is one of the most promising approaches for unsupervised learning of deep neural networks. However, doing so naively leads to ill posed learning problems with degenerate solutions. In this paper, we propose a novel and principled learning formulation that addresses these issues. The method is obtained by maximizing the information between labels and input data indices. We show that this criterion extends standard crossentropy minimization to an optimal transport problem, which we solve efficiently for millions of input images and thousands of labels using a fast variant of the Sinkhorn-Knopp algorithm. The resulting method is able to self-label visual data so as to train highly competitive image representations without manual labels. Our method achieves state of the art representation learning performance for AlexNet and ResNet-50 on SVHN, CIFAR-10, CIFAR-100 and ImageNet and yields the first self-supervised AlexNet that outperforms the supervised Pascal VOC detection baseline. Code and models are available.

Connecting optimal transport and variational inference, we present a principled and systematic framework for sampling and generative modelling centred around divergences on path space. Our work culminates in the development of the Controlled Monte Carlo Diffusion sampler (CMCD) for Bayesian computation, a score-based annealing technique that crucially adapts both forward and backward dynamics in a diffusion model. On the way, we clarify the relationship between the EM-algorithm and iterative proportional fitting (IPF) for Schr{\"o}dinger bridges, deriving as well a regularised objective that bypasses the iterative bottleneck of standard IPF-updates. Finally, we show that CMCD has a strong foundation in the Jarzinsky and Crooks identities from statistical physics, and that it convincingly outperforms competing approaches across a wide array of experiments.

The free energy principle, and its corollary active inference, constitute a bio-inspired theory that assumes biological agents act to remain in a restricted set of preferred states of the world, i.e., they minimize their free energy. Under this principle, biological agents learn a generative model of the world and plan actions in the future that will maintain the agent in an homeostatic state that satisfies its preferences. This framework lends itself to being realized in silico, as it comprehends important aspects that make it computationally affordable, such as variational inference and amortized planning. In this work, we investigate the tool of deep learning to design and realize artificial agents based on active inference, presenting a deep-learning oriented presentation of the free energy principle, surveying works that are relevant in both machine learning and active inference areas, and discussing the design choices that are involved in the implementation process. This manuscript probes newer perspectives for the active inference framework, grounding its theoretical aspects into more pragmatic affairs, offering a practical guide to active inference newcomers and a starting point for deep learning practitioners that would like to investigate implementations of the free energy principle.

This paper proposes an interpretation of RLAIF as Bayesian inference by introducing distilled Self-Critique (dSC), which refines the outputs of a LLM through a Gibbs sampler that is later distilled into a fine-tuned model. Only requiring synthetic data, dSC is exercised in experiments regarding safety, sentiment, and privacy control, showing it can be a viable and cheap alternative to align LLMs. Code released at https://github.com/vicgalle/distilled-self-critique.

Following the success of Proximal Policy Optimization (PPO) for Reinforcement Learning from Human Feedback (RLHF), new techniques such as Sequence Likelihood Calibration (SLiC) and Direct Policy Optimization (DPO) have been proposed that are offline in nature and use rewards in an indirect manner. These techniques, in particular DPO, have recently become the tools of choice for LLM alignment due to their scalability and performance. However, they leave behind important features of the PPO approach. Methods such as SLiC or RRHF make use of the Reward Model (RM) only for ranking/preference, losing fine-grained information and ignoring the parametric form of the RM (eg., Bradley-Terry, Plackett-Luce), while methods such as DPO do not use even a separate reward model. In this work, we propose a novel approach, named BRAIn, that re-introduces the RM as part of a distribution matching approach.BRAIn considers the LLM distribution conditioned on the assumption of output goodness and applies Bayes theorem to derive an intractable posterior distribution where the RM is explicitly represented. BRAIn then distills this posterior into an amortized inference network through self-normalized importance sampling, leading to a scalable offline algorithm that significantly outperforms prior art in summarization and AntropicHH tasks. BRAIn also has interesting connections to PPO and DPO for specific RM choices.

Gaussian process state-space models (GPSSMs) provide a principled and flexible approach to modeling the dynamics of a latent state, which is observed at discrete-time points via a likelihood model. However, inference in GPSSMs is computationally and statistically challenging due to the large number of latent variables in the model and the strong temporal dependencies between them. In this paper, we propose a new method for inference in Bayesian GPSSMs, which overcomes the drawbacks of previous approaches, namely over-simplified assumptions, and high computational requirements. Our method is based on free-form variational inference via stochastic gradient Hamiltonian Monte Carlo within the inducing-variable formalism. Furthermore, by exploiting our proposed variational distribution, we provide a collapsed extension of our method where the inducing variables are marginalized analytically. We also showcase results when combining our framework with particle MCMC methods. We show that, on six real-world datasets, our approach can learn transition dynamics and latent states more accurately than competing methods.

In machine learning, the notion of multi-armed bandits refers to a class of online learning problems, in which an agent is supposed to simultaneously explore and exploit a given set of choice alternatives in the course of a sequential decision process. In the standard setting, the agent learns from stochastic feedback in the form of real-valued rewards. In many applications, however, numerical reward signals are not readily available -- instead, only weaker information is provided, in particular relative preferences in the form of qualitative comparisons between pairs of alternatives. This observation has motivated the study of variants of the multi-armed bandit problem, in which more general representations are used both for the type of feedback to learn from and the target of prediction. The aim of this paper is to provide a survey of the state of the art in this field, referred to as preference-based multi-armed bandits or dueling bandits. To this end, we provide an overview of problems that have been considered in the literature as well as methods for tackling them. Our taxonomy is mainly based on the assumptions made by these methods about the data-generating process and, related to this, the properties of the preference-based feedback.

Variational inference (VI) seeks to approximate a target distribution pi by an element of a tractable family of distributions. Of key interest in statistics and machine learning is Gaussian VI, which approximates pi by minimizing the Kullback-Leibler (KL) divergence to pi over the space of Gaussians. In this work, we develop the (Stochastic) Forward-Backward Gaussian Variational Inference (FB-GVI) algorithm to solve Gaussian VI. Our approach exploits the composite structure of the KL divergence, which can be written as the sum of a smooth term (the potential) and a non-smooth term (the entropy) over the Bures-Wasserstein (BW) space of Gaussians endowed with the Wasserstein distance. For our proposed algorithm, we obtain state-of-the-art convergence guarantees when pi is log-smooth and log-concave, as well as the first convergence guarantees to first-order stationary solutions when pi is only log-smooth.

We focus on the problem of black-box adversarial attacks, where the aim is to generate adversarial examples for deep learning models solely based on information limited to output label~(hard label) to a queried data input. We propose a simple and efficient Bayesian Optimization~(BO) based approach for developing black-box adversarial attacks. Issues with BO's performance in high dimensions are avoided by searching for adversarial examples in a structured low-dimensional subspace. We demonstrate the efficacy of our proposed attack method by evaluating both ell_infty and ell_2 norm constrained untargeted and targeted hard label black-box attacks on three standard datasets - MNIST, CIFAR-10 and ImageNet. Our proposed approach consistently achieves 2x to 10x higher attack success rate while requiring 10x to 20x fewer queries compared to the current state-of-the-art black-box adversarial attacks.

Passive observational data, such as human videos, is abundant and rich in information, yet remains largely untapped by current RL methods. Perhaps surprisingly, we show that passive data, despite not having reward or action labels, can still be used to learn features that accelerate downstream RL. Our approach learns from passive data by modeling intentions: measuring how the likelihood of future outcomes change when the agent acts to achieve a particular task. We propose a temporal difference learning objective to learn about intentions, resulting in an algorithm similar to conventional RL, but which learns entirely from passive data. When optimizing this objective, our agent simultaneously learns representations of states, of policies, and of possible outcomes in an environment, all from raw observational data. Both theoretically and empirically, this scheme learns features amenable for value prediction for downstream tasks, and our experiments demonstrate the ability to learn from many forms of passive data, including cross-embodiment video data and YouTube videos.

Large transformer models trained on diverse datasets have shown a remarkable ability to learn in-context, achieving high few-shot performance on tasks they were not explicitly trained to solve. In this paper, we study the in-context learning capabilities of transformers in decision-making problems, i.e., reinforcement learning (RL) for bandits and Markov decision processes. To do so, we introduce and study Decision-Pretrained Transformer (DPT), a supervised pretraining method where the transformer predicts an optimal action given a query state and an in-context dataset of interactions, across a diverse set of tasks. This procedure, while simple, produces a model with several surprising capabilities. We find that the pretrained transformer can be used to solve a range of RL problems in-context, exhibiting both exploration online and conservatism offline, despite not being explicitly trained to do so. The model also generalizes beyond the pretraining distribution to new tasks and automatically adapts its decision-making strategies to unknown structure. Theoretically, we show DPT can be viewed as an efficient implementation of Bayesian posterior sampling, a provably sample-efficient RL algorithm. We further leverage this connection to provide guarantees on the regret of the in-context algorithm yielded by DPT, and prove that it can learn faster than algorithms used to generate the pretraining data. These results suggest a promising yet simple path towards instilling strong in-context decision-making abilities in transformers.

Preference-based reinforcement learning (PbRL) is an approach that enables RL agents to learn from preference, which is particularly useful when formulating a reward function is challenging. Existing PbRL methods generally involve a two-step procedure: they first learn a reward model based on given preference data and then employ off-the-shelf reinforcement learning algorithms using the learned reward model. However, obtaining an accurate reward model solely from preference information, especially when the preference is from human teachers, can be difficult. Instead, we propose a PbRL algorithm that directly learns from preference without requiring any reward modeling. To achieve this, we adopt a contrastive learning framework to design a novel policy scoring metric that assigns a high score to policies that align with the given preferences. We apply our algorithm to offline RL tasks with actual human preference labels and show that our algorithm outperforms or is on par with the existing PbRL methods. Notably, on high-dimensional control tasks, our algorithm surpasses offline RL methods that learn with ground-truth reward information. Finally, we show that our algorithm can be successfully applied to fine-tune large language models.

The quality of many modern machine learning models improves as model complexity increases, an effect that has been quantified, for predictive performance, with the non-monotonic double descent learning curve. Here, we address the overarching question: is there an analogous theory of double descent for models which estimate uncertainty? We provide a partially affirmative and partially negative answer in the setting of Gaussian processes (GP). Under standard assumptions, we prove that higher model quality for optimally-tuned GPs (including uncertainty prediction) under marginal likelihood is realized for larger input dimensions, and therefore exhibits a monotone error curve. After showing that marginal likelihood does not naturally exhibit double descent in the input dimension, we highlight related forms of posterior predictive loss that do exhibit non-monotonicity. Finally, we verify empirically that our results hold for real data, beyond our considered assumptions, and we explore consequences involving synthetic covariates.

The acquisition of labels for supervised learning can be expensive. To improve the sample efficiency of neural network regression, we study active learning methods that adaptively select batches of unlabeled data for labeling. We present a framework for constructing such methods out of (network-dependent) base kernels, kernel transformations, and selection methods. Our framework encompasses many existing Bayesian methods based on Gaussian process approximations of neural networks as well as non-Bayesian methods. Additionally, we propose to replace the commonly used last-layer features with sketched finite-width neural tangent kernels and to combine them with a novel clustering method. To evaluate different methods, we introduce an open-source benchmark consisting of 15 large tabular regression data sets. Our proposed method outperforms the state-of-the-art on our benchmark, scales to large data sets, and works out-of-the-box without adjusting the network architecture or training code. We provide open-source code that includes efficient implementations of all kernels, kernel transformations, and selection methods, and can be used for reproducing our results.

Active learning (AL) in open set scenarios presents a novel challenge of identifying the most valuable examples in an unlabeled data pool that comprises data from both known and unknown classes. Traditional methods prioritize selecting informative examples with low confidence, with the risk of mistakenly selecting unknown-class examples with similarly low confidence. Recent methods favor the most probable known-class examples, with the risk of picking simple already mastered examples. In this paper, we attempt to query examples that are both likely from known classes and highly informative, and propose a Bidirectional Uncertainty-based Active Learning (BUAL) framework. Specifically, we achieve this by first pushing the unknown class examples toward regions with high-confidence predictions, i.e., the proposed Random Label Negative Learning method. Then, we propose a Bidirectional Uncertainty sampling strategy by jointly estimating uncertainty posed by both positive and negative learning to perform consistent and stable sampling. BUAL successfully extends existing uncertainty-based AL methods to complex open-set scenarios. Extensive experiments on multiple datasets with varying openness demonstrate that BUAL achieves state-of-the-art performance. The code is available at https://github.com/chenchenzong/BUAL.

We study the behavior of deterministic methods for solving inverse problems in imaging. These methods are commonly designed to achieve two goals: (1) attaining high perceptual quality, and (2) generating reconstructions that are consistent with the measurements. We provide a rigorous proof that the better a predictor satisfies these two requirements, the larger its Lipschitz constant must be, regardless of the nature of the degradation involved. In particular, to approach perfect perceptual quality and perfect consistency, the Lipschitz constant of the model must grow to infinity. This implies that such methods are necessarily more susceptible to adversarial attacks. We demonstrate our theory on single image super-resolution algorithms, addressing both noisy and noiseless settings. We also show how this undesired behavior can be leveraged to explore the posterior distribution, thereby allowing the deterministic model to imitate stochastic methods.

To measure the difference between two probability distributions, referred to as the source and target, respectively, we exploit both the chain rule and Bayes' theorem to construct conditional transport (CT), which is constituted by both a forward component and a backward one. The forward CT is the expected cost of moving a source data point to a target one, with their joint distribution defined by the product of the source probability density function (PDF) and a source-dependent conditional distribution, which is related to the target PDF via Bayes' theorem. The backward CT is defined by reversing the direction. The CT cost can be approximated by replacing the source and target PDFs with their discrete empirical distributions supported on mini-batches, making it amenable to implicit distributions and stochastic gradient descent-based optimization. When applied to train a generative model, CT is shown to strike a good balance between mode-covering and mode-seeking behaviors and strongly resist mode collapse. On a wide variety of benchmark datasets for generative modeling, substituting the default statistical distance of an existing generative adversarial network with CT is shown to consistently improve the performance. PyTorch code is provided.

From the Bayesian perspective, the category of conditional probabilities (a variant of the Kleisli category of the Giry monad, whose objects are measurable spaces and arrows are Markov kernels) gives a nice framework for conceptualization and analysis of many aspects of machine learning. Using categorical methods, we construct models for parametric and nonparametric Bayesian reasoning on function spaces, thus providing a basis for the supervised learning problem. In particular, stochastic processes are arrows to these function spaces which serve as prior probabilities. The resulting inference maps can often be analytically constructed in this symmetric monoidal weakly closed category. We also show how to view general stochastic processes using functor categories and demonstrate the Kalman filter as an archetype for the hidden Markov model.

Learning curve extrapolation aims to predict model performance in later epochs of training, based on the performance in earlier epochs. In this work, we argue that, while the inherent uncertainty in the extrapolation of learning curves warrants a Bayesian approach, existing methods are (i) overly restrictive, and/or (ii) computationally expensive. We describe the first application of prior-data fitted neural networks (PFNs) in this context. A PFN is a transformer, pre-trained on data generated from a prior, to perform approximate Bayesian inference in a single forward pass. We propose LC-PFN, a PFN trained to extrapolate 10 million artificial right-censored learning curves generated from a parametric prior proposed in prior art using MCMC. We demonstrate that LC-PFN can approximate the posterior predictive distribution more accurately than MCMC, while being over 10 000 times faster. We also show that the same LC-PFN achieves competitive performance extrapolating a total of 20 000 real learning curves from four learning curve benchmarks (LCBench, NAS-Bench-201, Taskset, and PD1) that stem from training a wide range of model architectures (MLPs, CNNs, RNNs, and Transformers) on 53 different datasets with varying input modalities (tabular, image, text, and protein data). Finally, we investigate its potential in the context of model selection and find that a simple LC-PFN based predictive early stopping criterion obtains 2 - 6x speed-ups on 45 of these datasets, at virtually no overhead.

Provably efficient Model-Based Reinforcement Learning (MBRL) based on optimism or posterior sampling (PSRL) is ensured to attain the global optimality asymptotically by introducing the complexity measure of the model. However, the complexity might grow exponentially for the simplest nonlinear models, where global convergence is impossible within finite iterations. When the model suffers a large generalization error, which is quantitatively measured by the model complexity, the uncertainty can be large. The sampled model that current policy is greedily optimized upon will thus be unsettled, resulting in aggressive policy updates and over-exploration. In this work, we propose Conservative Dual Policy Optimization (CDPO) that involves a Referential Update and a Conservative Update. The policy is first optimized under a reference model, which imitates the mechanism of PSRL while offering more stability. A conservative range of randomness is guaranteed by maximizing the expectation of model value. Without harmful sampling procedures, CDPO can still achieve the same regret as PSRL. More importantly, CDPO enjoys monotonic policy improvement and global optimality simultaneously. Empirical results also validate the exploration efficiency of CDPO.

Machine learning models are often trained to predict the outcome resulting from a human decision. For example, if a doctor decides to test a patient for disease, will the patient test positive? A challenge is that historical decision-making determines whether the outcome is observed: we only observe test outcomes for patients doctors historically tested. Untested patients, for whom outcomes are unobserved, may differ from tested patients along observed and unobserved dimensions. We propose a Bayesian model class which captures this setting. The purpose of the model is to accurately estimate risk for both tested and untested patients. Estimating this model is challenging due to the wide range of possibilities for untested patients. To address this, we propose two domain constraints which are plausible in health settings: a prevalence constraint, where the overall disease prevalence is known, and an expertise constraint, where the human decision-maker deviates from purely risk-based decision-making only along a constrained feature set. We show theoretically and on synthetic data that domain constraints improve parameter inference. We apply our model to a case study of cancer risk prediction, showing that the model's inferred risk predicts cancer diagnoses, its inferred testing policy captures known public health policies, and it can identify suboptimalities in test allocation. Though our case study is in healthcare, our analysis reveals a general class of domain constraints which can improve model estimation in many settings.

Implementing a reward function that perfectly captures a complex task in the real world is impractical. As a result, it is often appropriate to think of the reward function as a proxy for the true objective rather than as its definition. We study this phenomenon through the lens of Goodhart's law, which predicts that increasing optimisation of an imperfect proxy beyond some critical point decreases performance on the true objective. First, we propose a way to quantify the magnitude of this effect and show empirically that optimising an imperfect proxy reward often leads to the behaviour predicted by Goodhart's law for a wide range of environments and reward functions. We then provide a geometric explanation for why Goodhart's law occurs in Markov decision processes. We use these theoretical insights to propose an optimal early stopping method that provably avoids the aforementioned pitfall and derive theoretical regret bounds for this method. Moreover, we derive a training method that maximises worst-case reward, for the setting where there is uncertainty about the true reward function. Finally, we evaluate our early stopping method experimentally. Our results support a foundation for a theoretically-principled study of reinforcement learning under reward misspecification.

POMDPs capture a broad class of decision making problems, but hardness results suggest that learning is intractable even in simple settings due to the inherent partial observability. However, in many realistic problems, more information is either revealed or can be computed during some point of the learning process. Motivated by diverse applications ranging from robotics to data center scheduling, we formulate a Hindsight Observable Markov Decision Process (HOMDP) as a POMDP where the latent states are revealed to the learner in hindsight and only during training. We introduce new algorithms for the tabular and function approximation settings that are provably sample-efficient with hindsight observability, even in POMDPs that would otherwise be statistically intractable. We give a lower bound showing that the tabular algorithm is optimal in its dependence on latent state and observation cardinalities.

A key challenge of modern machine learning systems is to achieve Out-of-Distribution (OOD) generalization -- generalizing to target data whose distribution differs from that of source data. Despite its significant importance, the fundamental question of ``what are the most effective algorithms for OOD generalization'' remains open even under the standard setting of covariate shift. This paper addresses this fundamental question by proving that, surprisingly, classical Maximum Likelihood Estimation (MLE) purely using source data (without any modification) achieves the minimax optimality for covariate shift under the well-specified setting. That is, no algorithm performs better than MLE in this setting (up to a constant factor), justifying MLE is all you need. Our result holds for a very rich class of parametric models, and does not require any boundedness condition on the density ratio. We illustrate the wide applicability of our framework by instantiating it to three concrete examples -- linear regression, logistic regression, and phase retrieval. This paper further complement the study by proving that, under the misspecified setting, MLE is no longer the optimal choice, whereas Maximum Weighted Likelihood Estimator (MWLE) emerges as minimax optimal in certain scenarios.

We study the problem of learning mixtures of Gaussians with censored data. Statistical learning with censored data is a classical problem, with numerous practical applications, however, finite-sample guarantees for even simple latent variable models such as Gaussian mixtures are missing. Formally, we are given censored data from a mixture of univariate Gaussians $sum_{i=1}^k w_i N(mu_i,sigma^2), i.e. the sample is observed only if it lies inside a set S. The goal is to learn the weights w_i and the means \mu_i. We propose an algorithm that takes only 1{\varepsilon^{O(k)}} samples to estimate the weights w_i and the means \mu_i within \varepsilon$ error.

The goal of machine learning is generalization. While the No Free Lunch Theorem states that we cannot obtain theoretical guarantees for generalization without further assumptions, in practice we observe that simple models which explain the training data generalize best: a principle called Occam's razor. Despite the need for simple models, most current approaches in machine learning only minimize the training error, and at best indirectly promote simplicity through regularization or architecture design. Here, we draw a connection between Occam's razor and in-context learning: an emergent ability of certain sequence models like Transformers to learn at inference time from past observations in a sequence. In particular, we show that the next-token prediction loss used to train in-context learners is directly equivalent to a data compression technique called prequential coding, and that minimizing this loss amounts to jointly minimizing both the training error and the complexity of the model that was implicitly learned from context. Our theory and the empirical experiments we use to support it not only provide a normative account of in-context learning, but also elucidate the shortcomings of current in-context learning methods, suggesting ways in which they can be improved. We make our code available at https://github.com/3rdCore/PrequentialCode.

We consider a resource-aware variant of the classical multi-armed bandit problem: In each round, the learner selects an arm and determines a resource limit. It then observes a corresponding (random) reward, provided the (random) amount of consumed resources remains below the limit. Otherwise, the observation is censored, i.e., no reward is obtained. For this problem setting, we introduce a measure of regret, which incorporates the actual amount of allocated resources of each learning round as well as the optimality of realizable rewards. Thus, to minimize regret, the learner needs to set a resource limit and choose an arm in such a way that the chance to realize a high reward within the predefined resource limit is high, while the resource limit itself should be kept as low as possible. We propose a UCB-inspired online learning algorithm, which we analyze theoretically in terms of its regret upper bound. In a simulation study, we show that our learning algorithm outperforms straightforward extensions of standard multi-armed bandit algorithms.

In multi-task reinforcement learning (RL) under Markov decision processes (MDPs), the presence of shared latent structures among multiple MDPs has been shown to yield significant benefits to the sample efficiency compared to single-task RL. In this paper, we investigate whether such a benefit can extend to more general sequential decision making problems, such as partially observable MDPs (POMDPs) and more general predictive state representations (PSRs). The main challenge here is that the large and complex model space makes it hard to identify what types of common latent structure of multi-task PSRs can reduce the model complexity and improve sample efficiency. To this end, we posit a joint model class for tasks and use the notion of eta-bracketing number to quantify its complexity; this number also serves as a general metric to capture the similarity of tasks and thus determines the benefit of multi-task over single-task RL. We first study upstream multi-task learning over PSRs, in which all tasks share the same observation and action spaces. We propose a provably efficient algorithm UMT-PSR for finding near-optimal policies for all PSRs, and demonstrate that the advantage of multi-task learning manifests if the joint model class of PSRs has a smaller eta-bracketing number compared to that of individual single-task learning. We also provide several example multi-task PSRs with small eta-bracketing numbers, which reap the benefits of multi-task learning. We further investigate downstream learning, in which the agent needs to learn a new target task that shares some commonalities with the upstream tasks via a similarity constraint. By exploiting the learned PSRs from the upstream, we develop a sample-efficient algorithm that provably finds a near-optimal policy.

The human intrinsic desire to pursue knowledge, also known as curiosity, is considered essential in the process of skill acquisition. With the aid of artificial curiosity, we could equip current techniques for control, such as Reinforcement Learning, with more natural exploration capabilities. A promising approach in this respect has consisted of using Bayesian surprise on model parameters, i.e. a metric for the difference between prior and posterior beliefs, to favour exploration. In this contribution, we propose to apply Bayesian surprise in a latent space representing the agent's current understanding of the dynamics of the system, drastically reducing the computational costs. We extensively evaluate our method by measuring the agent's performance in terms of environment exploration, for continuous tasks, and looking at the game scores achieved, for video games. Our model is computationally cheap and compares positively with current state-of-the-art methods on several problems. We also investigate the effects caused by stochasticity in the environment, which is often a failure case for curiosity-driven agents. In this regime, the results suggest that our approach is resilient to stochastic transitions.

This work proposes a procedure for designing algorithms for specific adaptive data collection tasks like active learning and pure-exploration multi-armed bandits. Unlike the design of traditional adaptive algorithms that rely on concentration of measure and careful analysis to justify the correctness and sample complexity of the procedure, our adaptive algorithm is learned via adversarial training over equivalence classes of problems derived from information theoretic lower bounds. In particular, a single adaptive learning algorithm is learned that competes with the best adaptive algorithm learned for each equivalence class. Our procedure takes as input just the available queries, set of hypotheses, loss function, and total query budget. This is in contrast to existing meta-learning work that learns an adaptive algorithm relative to an explicit, user-defined subset or prior distribution over problems which can be challenging to define and be mismatched to the instance encountered at test time. This work is particularly focused on the regime when the total query budget is very small, such as a few dozen, which is much smaller than those budgets typically considered by theoretically derived algorithms. We perform synthetic experiments to justify the stability and effectiveness of the training procedure, and then evaluate the method on tasks derived from real data including a noisy 20 Questions game and a joke recommendation task.

Recently, the study of linear misspecified bandits has generated intriguing implications of the hardness of learning in bandits and reinforcement learning (RL). In particular, Du et al. (2020) show that even if a learner is given linear features in R^d that approximate the rewards in a bandit or RL with a uniform error of varepsilon, searching for an O(varepsilon)-optimal action requires pulling at least Omega(exp(d)) queries. Furthermore, Lattimore et al. (2020) show that a degraded O(varepsilond)-optimal solution can be learned within poly(d/varepsilon) queries. Yet it is unknown whether a structural assumption on the ground-truth parameter, such as sparsity, could break the varepsilond barrier. In this paper, we address this question by showing that algorithms can obtain O(varepsilon)-optimal actions by querying O(varepsilon^{-s}d^s) actions, where s is the sparsity parameter, removing the exp(d)-dependence. We then establish information-theoretical lower bounds, i.e., Omega(exp(s)), to show that our upper bound on sample complexity is nearly tight if one demands an error O(s^{delta}varepsilon) for 0<delta<1. For deltageq 1, we further show that poly(s/varepsilon) queries are possible when the linear features are "good" and even in general settings. These results provide a nearly complete picture of how sparsity can help in misspecified bandit learning and provide a deeper understanding of when linear features are "useful" for bandit and reinforcement learning with misspecification.

Reinforcement learning (RL) has gained increasing interest since the demonstration it was able to reach human performance on video game benchmarks using deep Q-learning (DQN). The current consensus for training neural networks on such complex environments is to rely on gradient-based optimization. Although alternative Bayesian deep learning methods exist, most of them still rely on gradient-based optimization, and they typically do not scale on benchmarks such as the Atari game environment. Moreover none of these approaches allow performing the analytical inference for the weights and biases defining the neural network. In this paper, we present how we can adapt the temporal difference Q-learning framework to make it compatible with the tractable approximate Gaussian inference (TAGI), which allows learning the parameters of a neural network using a closed-form analytical method. Throughout the experiments with on- and off-policy reinforcement learning approaches, we demonstrate that TAGI can reach a performance comparable to backpropagation-trained networks while using fewer hyperparameters, and without relying on gradient-based optimization.

Future- or return-conditioned supervised learning is an emerging paradigm for offline reinforcement learning (RL), where the future outcome (i.e., return) associated with an observed action sequence is used as input to a policy trained to imitate those same actions. While return-conditioning is at the heart of popular algorithms such as decision transformer (DT), these methods tend to perform poorly in highly stochastic environments, where an occasional high return can arise from randomness in the environment rather than the actions themselves. Such situations can lead to a learned policy that is inconsistent with its conditioning inputs; i.e., using the policy to act in the environment, when conditioning on a specific desired return, leads to a distribution of real returns that is wildly different than desired. In this work, we propose the dichotomy of control (DoC), a future-conditioned supervised learning framework that separates mechanisms within a policy's control (actions) from those beyond a policy's control (environment stochasticity). We achieve this separation by conditioning the policy on a latent variable representation of the future, and designing a mutual information constraint that removes any information from the latent variable associated with randomness in the environment. Theoretically, we show that DoC yields policies that are consistent with their conditioning inputs, ensuring that conditioning a learned policy on a desired high-return future outcome will correctly induce high-return behavior. Empirically, we show that DoC is able to achieve significantly better performance than DT on environments that have highly stochastic rewards and transition

The equivalence of realizable and agnostic learnability is a fundamental phenomenon in learning theory. With variants ranging from classical settings like PAC learning and regression to recent trends such as adversarially robust learning, it's surprising that we still lack a unified theory; traditional proofs of the equivalence tend to be disparate, and rely on strong model-specific assumptions like uniform convergence and sample compression. In this work, we give the first model-independent framework explaining the equivalence of realizable and agnostic learnability: a three-line blackbox reduction that simplifies, unifies, and extends our understanding across a wide variety of settings. This includes models with no known characterization of learnability such as learning with arbitrary distributional assumptions and more general loss functions, as well as a host of other popular settings such as robust learning, partial learning, fair learning, and the statistical query model. More generally, we argue that the equivalence of realizable and agnostic learning is actually a special case of a broader phenomenon we call property generalization: any desirable property of a learning algorithm (e.g. noise tolerance, privacy, stability) that can be satisfied over finite hypothesis classes extends (possibly in some variation) to any learnable hypothesis class.

We study the connection between multicalibration and boosting for squared error regression. First we prove a useful characterization of multicalibration in terms of a ``swap regret'' like condition on squared error. Using this characterization, we give an exceedingly simple algorithm that can be analyzed both as a boosting algorithm for regression and as a multicalibration algorithm for a class H that makes use only of a standard squared error regression oracle for H. We give a weak learning assumption on H that ensures convergence to Bayes optimality without the need to make any realizability assumptions -- giving us an agnostic boosting algorithm for regression. We then show that our weak learning assumption on H is both necessary and sufficient for multicalibration with respect to H to imply Bayes optimality. We also show that if H satisfies our weak learning condition relative to another class C then multicalibration with respect to H implies multicalibration with respect to C. Finally we investigate the empirical performance of our algorithm experimentally using an open source implementation that we make available. Our code repository can be found at https://github.com/Declancharrison/Level-Set-Boosting.

We generalise an existing construction of Bayesian Lenses to admit lenses between pairs of objects where the backwards object is dependent on states on the forwards object (interpreted as probability distributions). This gives a natural setting for studying stochastic maps with Bayesian inverses restricted to the points supported by a given prior. In order to state this formally we develop a proposed definition by Fritz of a support object in a Markov category and show that these give rise to a section into the category of dependent Bayesian lenses encoding a more canonical notion of Bayesian inversion.

Bayesian Optimization (BO) is a foundational strategy in the field of engineering design optimization for efficiently handling black-box functions with many constraints and expensive evaluations. This paper introduces a fast and accurate BO framework that leverages Pre-trained Transformers for Bayesian Optimization (PFN4sBO) to address constrained optimization problems in engineering. Unlike traditional BO methods that rely heavily on Gaussian Processes (GPs), our approach utilizes Prior-data Fitted Networks (PFNs), a type of pre-trained transformer, to infer constraints and optimal solutions without requiring any iterative retraining. We demonstrate the effectiveness of PFN-based BO through a comprehensive benchmark consisting of fifteen test problems, encompassing synthetic, structural, and engineering design challenges. Our findings reveal that PFN-based BO significantly outperforms Constrained Expected Improvement and Penalty-based GP methods by an order of magnitude in speed while also outperforming them in accuracy in identifying feasible, optimal solutions. This work showcases the potential of integrating machine learning with optimization techniques in solving complex engineering challenges, heralding a significant leap forward for optimization methodologies, opening up the path to using PFN-based BO to solve other challenging problems, such as enabling user-guided interactive BO, adaptive experiment design, or multi-objective design optimization. Additionally, we establish a benchmark for evaluating BO algorithms in engineering design, offering a robust platform for future research and development in the field. This benchmark framework for evaluating new BO algorithms in engineering design will be published at https://github.com/rosenyu304/BOEngineeringBenchmark.

Solving Bayesian inverse problems efficiently remains a significant challenge due to the complexity of posterior distributions and the computational cost of traditional sampling methods. Given a series of observations and the forward model, we want to recover the distribution of the parameters, conditioned on observed experimental data. We show, that combining Conditional Flow Mathching (CFM) with transformer-based architecture, we can efficiently sample from such kind of distribution, conditioned on variable number of observations.

Appropriately designing the proposal kernel of particle filters is an issue of significant importance, since a bad choice may lead to deterioration of the particle sample and, consequently, waste of computational power. In this paper we introduce a novel algorithm adaptively approximating the so-called optimal proposal kernel by a mixture of integrated curved exponential distributions with logistic weights. This family of distributions, referred to as mixtures of experts, is broad enough to be used in the presence of multi-modality or strongly skewed distributions. The mixtures are fitted, via online-EM methods, to the optimal kernel through minimisation of the Kullback-Leibler divergence between the auxiliary target and instrumental distributions of the particle filter. At each iteration of the particle filter, the algorithm is required to solve only a single optimisation problem for the whole particle sample, yielding an algorithm with only linear complexity. In addition, we illustrate in a simulation study how the method can be successfully applied to optimal filtering in nonlinear state-space models.

The Combined Algorithm Selection and Hyperparameter optimization (CASH) is one of the most fundamental problems in Automatic Machine Learning (AutoML). The existing Bayesian optimization (BO) based solutions turn the CASH problem into a Hyperparameter Optimization (HPO) problem by combining the hyperparameters of all machine learning (ML) algorithms, and use BO methods to solve it. As a result, these methods suffer from the low-efficiency problem due to the huge hyperparameter space in CASH. To alleviate this issue, we propose the alternating optimization framework, where the HPO problem for each ML algorithm and the algorithm selection problem are optimized alternately. In this framework, the BO methods are used to solve the HPO problem for each ML algorithm separately, incorporating a much smaller hyperparameter space for BO methods. Furthermore, we introduce Rising Bandits, a CASH-oriented Multi-Armed Bandits (MAB) variant, to model the algorithm selection in CASH. This framework can take the advantages of both BO in solving the HPO problem with a relatively small hyperparameter space and the MABs in accelerating the algorithm selection. Moreover, we further develop an efficient online algorithm to solve the Rising Bandits with provably theoretical guarantees. The extensive experiments on 30 OpenML datasets demonstrate the superiority of the proposed approach over the competitive baselines.

We consider the problem of how a teacher algorithm can enable an unknown Deep Reinforcement Learning (DRL) student to become good at a skill over a wide range of diverse environments. To do so, we study how a teacher algorithm can learn to generate a learning curriculum, whereby it sequentially samples parameters controlling a stochastic procedural generation of environments. Because it does not initially know the capacities of its student, a key challenge for the teacher is to discover which environments are easy, difficult or unlearnable, and in what order to propose them to maximize the efficiency of learning over the learnable ones. To achieve this, this problem is transformed into a surrogate continuous bandit problem where the teacher samples environments in order to maximize absolute learning progress of its student. We present a new algorithm modeling absolute learning progress with Gaussian mixture models (ALP-GMM). We also adapt existing algorithms and provide a complete study in the context of DRL. Using parameterized variants of the BipedalWalker environment, we study their efficiency to personalize a learning curriculum for different learners (embodiments), their robustness to the ratio of learnable/unlearnable environments, and their scalability to non-linear and high-dimensional parameter spaces. Videos and code are available at https://github.com/flowersteam/teachDeepRL.

The vast majority of Reinforcement Learning methods is largely impacted by the computation effort and data requirements needed to obtain effective estimates of action-value functions, which in turn determine the quality of the overall performance and the sample-efficiency of the learning procedure. Typically, action-value functions are estimated through an iterative scheme that alternates the application of an empirical approximation of the Bellman operator and a subsequent projection step onto a considered function space. It has been observed that this scheme can be potentially generalized to carry out multiple iterations of the Bellman operator at once, benefiting the underlying learning algorithm. However, till now, it has been challenging to effectively implement this idea, especially in high-dimensional problems. In this paper, we introduce iterated Q-Network (i-QN), a novel principled approach that enables multiple consecutive Bellman updates by learning a tailored sequence of action-value functions where each serves as the target for the next. We show that i-QN is theoretically grounded and that it can be seamlessly used in value-based and actor-critic methods. We empirically demonstrate the advantages of i-QN in Atari 2600 games and MuJoCo continuous control problems.

Differentiable particle filters are an emerging class of sequential Bayesian inference techniques that use neural networks to construct components in state space models. Existing approaches are mostly based on offline supervised training strategies. This leads to the delay of the model deployment and the obtained filters are susceptible to distribution shift of test-time data. In this paper, we propose an online learning framework for differentiable particle filters so that model parameters can be updated as data arrive. The technical constraint is that there is no known ground truth state information in the online inference setting. We address this by adopting an unsupervised loss to construct the online model updating procedure, which involves a sequence of filtering operations for online maximum likelihood-based parameter estimation. We empirically evaluate the effectiveness of the proposed method, and compare it with supervised learning methods in simulation settings including a multivariate linear Gaussian state-space model and a simulated object tracking experiment.

Feature selection helps reduce data acquisition costs in ML, but the standard approach is to train models with static feature subsets. Here, we consider the dynamic feature selection (DFS) problem where a model sequentially queries features based on the presently available information. DFS is often addressed with reinforcement learning, but we explore a simpler approach of greedily selecting features based on their conditional mutual information. This method is theoretically appealing but requires oracle access to the data distribution, so we develop a learning approach based on amortized optimization. The proposed method is shown to recover the greedy policy when trained to optimality, and it outperforms numerous existing feature selection methods in our experiments, thus validating it as a simple but powerful approach for this problem.

We carry out an information-theoretical analysis of a two-layer neural network trained from input-output pairs generated by a teacher network with matching architecture, in overparametrized regimes. Our results come in the form of bounds relating i) the mutual information between training data and network weights, or ii) the Bayes-optimal generalization error, to the same quantities but for a simpler (generalized) linear model for which explicit expressions are rigorously known. Our bounds, which are expressed in terms of the number of training samples, input dimension and number of hidden units, thus yield fundamental performance limits for any neural network (and actually any learning procedure) trained from limited data generated according to our two-layer teacher neural network model. The proof relies on rigorous tools from spin glasses and is guided by ``Gaussian equivalence principles'' lying at the core of numerous recent analyses of neural networks. With respect to the existing literature, which is either non-rigorous or restricted to the case of the learning of the readout weights only, our results are information-theoretic (i.e. are not specific to any learning algorithm) and, importantly, cover a setting where all the network parameters are trained.

Reinforcement learning from Human Feedback (RLHF) learns from preference signals, while standard Reinforcement Learning (RL) directly learns from reward signals. Preferences arguably contain less information than rewards, which makes preference-based RL seemingly more difficult. This paper theoretically proves that, for a wide range of preference models, we can solve preference-based RL directly using existing algorithms and techniques for reward-based RL, with small or no extra costs. Specifically, (1) for preferences that are drawn from reward-based probabilistic models, we reduce the problem to robust reward-based RL that can tolerate small errors in rewards; (2) for general arbitrary preferences where the objective is to find the von Neumann winner, we reduce the problem to multiagent reward-based RL which finds Nash equilibria for factored Markov games under a restricted set of policies. The latter case can be further reduce to adversarial MDP when preferences only depend on the final state. We instantiate all reward-based RL subroutines by concrete provable algorithms, and apply our theory to a large class of models including tabular MDPs and MDPs with generic function approximation. We further provide guarantees when K-wise comparisons are available.

We present a scalable and effective exploration strategy based on Thompson sampling for reinforcement learning (RL). One of the key shortcomings of existing Thompson sampling algorithms is the need to perform a Gaussian approximation of the posterior distribution, which is not a good surrogate in most practical settings. We instead directly sample the Q function from its posterior distribution, by using Langevin Monte Carlo, an efficient type of Markov Chain Monte Carlo (MCMC) method. Our method only needs to perform noisy gradient descent updates to learn the exact posterior distribution of the Q function, which makes our approach easy to deploy in deep RL. We provide a rigorous theoretical analysis for the proposed method and demonstrate that, in the linear Markov decision process (linear MDP) setting, it has a regret bound of O(d^{3/2}H^{3/2}T), where d is the dimension of the feature mapping, H is the planning horizon, and T is the total number of steps. We apply this approach to deep RL, by using Adam optimizer to perform gradient updates. Our approach achieves better or similar results compared with state-of-the-art deep RL algorithms on several challenging exploration tasks from the Atari57 suite.

This paper presents a brief, semi-technical comparison of the essential features of the frequentist and Bayesian approaches to statistical inference, with several illustrative examples implemented in Python. The differences between frequentism and Bayesianism fundamentally stem from differing definitions of probability, a philosophical divide which leads to distinct approaches to the solution of statistical problems as well as contrasting ways of asking and answering questions about unknown parameters. After an example-driven discussion of these differences, we briefly compare several leading Python statistical packages which implement frequentist inference using classical methods and Bayesian inference using Markov Chain Monte Carlo.

The acute phase of the Covid-19 pandemic has made apparent the need for decision support based upon accurate epidemic modeling. This process is substantially hampered by under-reporting of cases and related data incompleteness issues. In this article we adopt the Bayesian paradigm and synthesize publicly available data via a discrete-time stochastic epidemic modeling framework. The models allow for estimating the total number of infections while accounting for the endemic phase of the pandemic. We assess the prediction of the infection rate utilizing mobility information, notably the principal components of the mobility data. We evaluate variational Bayes in this context and find that Hamiltonian Monte Carlo offers a robust inference alternative for such models. We elaborate upon vector analysis of the epidemic dynamics, thus enriching the traditional tools used for decision making. In particular, we show how certain 2-dimensional plots on the phase plane may yield intuitive information regarding the speed and the type of transmission dynamics. We investigate the potential of a two-stage analysis as a consequence of cutting feedback, for inference on certain functionals of the model parameters. Finally, we show that a point mass on critical parameters is overly restrictive and investigate informative priors as a suitable alternative.

Unsupervised learning of probabilistic models is a central yet challenging problem in machine learning. Specifically, designing models with tractable learning, sampling, inference and evaluation is crucial in solving this task. We extend the space of such models using real-valued non-volume preserving (real NVP) transformations, a set of powerful invertible and learnable transformations, resulting in an unsupervised learning algorithm with exact log-likelihood computation, exact sampling, exact inference of latent variables, and an interpretable latent space. We demonstrate its ability to model natural images on four datasets through sampling, log-likelihood evaluation and latent variable manipulations.

Unsupervised pretraining, which learns a useful representation using a large amount of unlabeled data to facilitate the learning of downstream tasks, is a critical component of modern large-scale machine learning systems. Despite its tremendous empirical success, the rigorous theoretical understanding of why unsupervised pretraining generally helps remains rather limited -- most existing results are restricted to particular methods or approaches for unsupervised pretraining with specialized structural assumptions. This paper studies a generic framework, where the unsupervised representation learning task is specified by an abstract class of latent variable models Phi and the downstream task is specified by a class of prediction functions Psi. We consider a natural approach of using Maximum Likelihood Estimation (MLE) for unsupervised pretraining and Empirical Risk Minimization (ERM) for learning downstream tasks. We prove that, under a mild ''informative'' condition, our algorithm achieves an excess risk of mathcal{O}(mathcal{C_Phi/m} + mathcal{C_Psi/n}) for downstream tasks, where C_Phi, C_Psi are complexity measures of function classes Phi, Psi, and m, n are the number of unlabeled and labeled data respectively. Comparing to the baseline of mathcal{O}(mathcal{C_{Phi circ Psi}/n}) achieved by performing supervised learning using only the labeled data, our result rigorously shows the benefit of unsupervised pretraining when m gg n and C_{Phicirc Psi} > C_Psi. This paper further shows that our generic framework covers a wide range of approaches for unsupervised pretraining, including factor models, Gaussian mixture models, and contrastive learning.

We study both stream-based and pool-based active learning with neural network approximations. A recent line of works proposed bandit-based approaches that transformed active learning into a bandit problem, achieving both theoretical and empirical success. However, the performance and computational costs of these methods may be susceptible to the number of classes, denoted as K, due to this transformation. Therefore, this paper seeks to answer the question: "How can we mitigate the adverse impacts of K while retaining the advantages of principled exploration and provable performance guarantees in active learning?" To tackle this challenge, we propose two algorithms based on the newly designed exploitation and exploration neural networks for stream-based and pool-based active learning. Subsequently, we provide theoretical performance guarantees for both algorithms in a non-parametric setting, demonstrating a slower error-growth rate concerning K for the proposed approaches. We use extensive experiments to evaluate the proposed algorithms, which consistently outperform state-of-the-art baselines.

We introduce a boosting algorithm to pre-process data for fairness. Starting from an initial fair but inaccurate distribution, our approach shifts towards better data fitting while still ensuring a minimal fairness guarantee. To do so, it learns the sufficient statistics of an exponential family with boosting-compliant convergence. Importantly, we are able to theoretically prove that the learned distribution will have a representation rate and statistical rate data fairness guarantee. Unlike recent optimization based pre-processing methods, our approach can be easily adapted for continuous domain features. Furthermore, when the weak learners are specified to be decision trees, the sufficient statistics of the learned distribution can be examined to provide clues on sources of (un)fairness. Empirical results are present to display the quality of result on real-world data.

Probabilistic dynamics model ensemble is widely used in existing model-based reinforcement learning methods as it outperforms a single dynamics model in both asymptotic performance and sample efficiency. In this paper, we provide both practical and theoretical insights on the empirical success of the probabilistic dynamics model ensemble through the lens of Lipschitz continuity. We find that, for a value function, the stronger the Lipschitz condition is, the smaller the gap between the true dynamics- and learned dynamics-induced Bellman operators is, thus enabling the converged value function to be closer to the optimal value function. Hence, we hypothesize that the key functionality of the probabilistic dynamics model ensemble is to regularize the Lipschitz condition of the value function using generated samples. To test this hypothesis, we devise two practical robust training mechanisms through computing the adversarial noise and regularizing the value network's spectral norm to directly regularize the Lipschitz condition of the value functions. Empirical results show that combined with our mechanisms, model-based RL algorithms with a single dynamics model outperform those with an ensemble of probabilistic dynamics models. These findings not only support the theoretical insight, but also provide a practical solution for developing computationally efficient model-based RL algorithms.

Bayesian optimization (BO) is a powerful framework to optimize black-box expensive-to-evaluate functions via sequential interactions. In several important problems (e.g. drug discovery, circuit design, neural architecture search, etc.), though, such functions are defined over large combinatorial and unstructured spaces. This makes existing BO algorithms not feasible due to the intractable maximization of the acquisition function over these domains. To address this issue, we propose GameOpt, a novel game-theoretical approach to combinatorial BO. GameOpt establishes a cooperative game between the different optimization variables, and selects points that are game equilibria of an upper confidence bound acquisition function. These are stable configurations from which no variable has an incentive to deviate- analog to local optima in continuous domains. Crucially, this allows us to efficiently break down the complexity of the combinatorial domain into individual decision sets, making GameOpt scalable to large combinatorial spaces. We demonstrate the application of GameOpt to the challenging protein design problem and validate its performance on four real-world protein datasets. Each protein can take up to 20^{X} possible configurations, where X is the length of a protein, making standard BO methods infeasible. Instead, our approach iteratively selects informative protein configurations and very quickly discovers highly active protein variants compared to other baselines.

Executing actions in a correlated manner is a common strategy for human coordination that often leads to better cooperation, which is also potentially beneficial for cooperative multi-agent reinforcement learning (MARL). However, the recent success of MARL relies heavily on the convenient paradigm of purely decentralized execution, where there is no action correlation among agents for scalability considerations. In this work, we introduce a Bayesian network to inaugurate correlations between agents' action selections in their joint policy. Theoretically, we establish a theoretical justification for why action dependencies are beneficial by deriving the multi-agent policy gradient formula under such a Bayesian network joint policy and proving its global convergence to Nash equilibria under tabular softmax policy parameterization in cooperative Markov games. Further, by equipping existing MARL algorithms with a recent method of differentiable directed acyclic graphs (DAGs), we develop practical algorithms to learn the context-aware Bayesian network policies in scenarios with partial observability and various difficulty. We also dynamically decrease the sparsity of the learned DAG throughout the training process, which leads to weakly or even purely independent policies for decentralized execution. Empirical results on a range of MARL benchmarks show the benefits of our approach.

MDPs with low-rank transitions -- that is, the transition matrix can be factored into the product of two matrices, left and right -- is a highly representative structure that enables tractable learning. The left matrix enables expressive function approximation for value-based learning and has been studied extensively. In this work, we instead investigate sample-efficient learning with density features, i.e., the right matrix, which induce powerful models for state-occupancy distributions. This setting not only sheds light on leveraging unsupervised learning in RL, but also enables plug-in solutions for convex RL. In the offline setting, we propose an algorithm for off-policy estimation of occupancies that can handle non-exploratory data. Using this as a subroutine, we further devise an online algorithm that constructs exploratory data distributions in a level-by-level manner. As a central technical challenge, the additive error of occupancy estimation is incompatible with the multiplicative definition of data coverage. In the absence of strong assumptions like reachability, this incompatibility easily leads to exponential error blow-up, which we overcome via novel technical tools. Our results also readily extend to the representation learning setting, when the density features are unknown and must be learned from an exponentially large candidate set.

Existing preference optimization methods are mainly designed for directly learning from human feedback with the assumption that paired examples (preferred vs. dis-preferred) are available. In contrast, we propose a method that can leverage unpaired preferred or dis-preferred examples, and works even when only one type of feedback (positive or negative) is available. This flexibility allows us to apply it in scenarios with varying forms of feedback and models, including training generative language models based on human feedback as well as training policies for sequential decision-making problems, where learned (value) functions are available. Our approach builds upon the probabilistic framework introduced in (Dayan and Hinton, 1997), which proposes to use expectation-maximization (EM) to directly optimize the probability of preferred outcomes (as opposed to classic expected reward maximization). To obtain a practical algorithm, we identify and address a key limitation in current EM-based methods: when applied to preference optimization, they solely maximize the likelihood of preferred examples, while neglecting dis-preferred samples. We show how one can extend EM algorithms to explicitly incorporate dis-preferred outcomes, leading to a novel, theoretically grounded, preference optimization algorithm that offers an intuitive and versatile way to learn from both positive and negative feedback.